Details of the Drug

General Information of Drug (ID: DM73F5A)

Drug Name

1,2,4-Triazole

Synonyms

1H-1,2,4-Triazole; 1,2,4-TRIAZOLE; 288-88-0; 4H-1,2,4-triazole; Pyrrodiazole; s-Triazole; 1,2,4-1H-Triazole; 1H-1,2,4-triazol; UNII-10MS0Y1RDI; NSC 83128; 1,2,4 triazole; 1,2,4-triazol; 4H-1,2,4-Triazole (VAN); EINECS 206-022-9; 63598-71-0; 1H-[1,2,4]triazole; 10MS0Y1RDI; AI3-51031; CHEBI:46077; NSPMIYGKQJPBQR-UHFFFAOYSA-N; MFCD00005228; [1,2,4]-triazole; (1,2,4)-triazole; 1,2,4-1H-Triazole, 99.5%; InChI=1/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5; HSDB 7860; 1,4-Triazole; 1,2,4triazole; 1,3,4-triazole; 4H-1,4-Triazole; 1H-1,4-Triazole; 1,2, 4-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

69.07

Logarithm of the Partition Coefficient (xlogp)

-0.6

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C2H3N3
IUPAC Name: 1H-1,2,4-triazole
Canonical SMILES: C1=NC=NN1
InChI: InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
InChIKey: NSPMIYGKQJPBQR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9257
ChEBI ID: CHEBI:46077
CAS Number: 288-88-0
DrugBank ID: DB03594
TTD ID: D0OT2H

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Carbonic anhydrase 1 (CA1)	OTNFBVVQ	CAH1_HUMAN	Gene/Protein Processing	[2]
Carbonic anhydrase 2 (CA2)	OTJRMUAG	CAH2_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Carbonic anhydrase II (CA-II)	DTT	CA2	7.95E-08	0.52	0.33

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2	In vitro cytotoxic and in vivo antitumoral activities of some aminomethyl derivatives of 2,4-dihydro-3H-1,2,4-triazole-3-thiones-Evaluation of their acetylcholinesterase and carbonic anhydrase enzymes inhibition profiles. J Biochem Mol Toxicol. 2018 Oct 28:e22239.