| Drug Name |
Heterocyclic-fused piperazine derivative 1
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| Synonyms |
PMID27724045-Compound-5 |
| Drug Type |
Small molecular drug
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| Structure |
|
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3D MOL
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2D MOL
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| #Ro5 Violations (Lipinski): 0 |
Molecular Weight (mw) |
413.8 |
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| Logarithm of the Partition Coefficient (xlogp) |
2.4 |
| Rotatable Bond Count (rotbonds) |
2 |
| Hydrogen Bond Donor Count (hbonddonor) |
0 |
| Hydrogen Bond Acceptor Count (hbondacc) |
8 |
| Chemical Identifiers |
- Formula
- C16H11ClF3N5OS
- IUPAC Name
[2-chloro-3-(trifluoromethyl)phenyl]-[3-(1,3-thiazol-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone - Canonical SMILES
-
C1CN2C(=NN=C2C3=CSC=N3)CN1C(=O)C4=C(C(=CC=C4)C(F)(F)F)Cl
- InChI
-
InChI=1S/C16H11ClF3N5OS/c17-13-9(2-1-3-10(13)16(18,19)20)15(26)24-4-5-25-12(6-24)22-23-14(25)11-7-27-8-21-11/h1-3,7-8H,4-6H2
- InChIKey
-
BDKXTJZVSCTDFF-UHFFFAOYSA-N
|
| Cross-matching ID |
- PubChem CID
- 66599260
- TTD ID
- D0R4IT
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