(Z)-4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile

C19H12ClF3N6OS — CID 137258755

About (Z)-4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile

(Z)-4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (PubChem CID 137258755) has the molecular formula C19H12ClF3N6OS and a molecular weight of 464.86 g/mol. Its IUPAC name is (Z)-4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
• PubChem CID: 137258755
• Molecular Formula: C19H12ClF3N6OS
• Molecular Weight: 464.86 g/mol
• Exact Mass: 464.04
• IUPAC Name: (Z)-4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
• SMILES: Cn1c(/C(C#N)=C(\O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)nc2ccccc21
• InChI: InChI=1S/C19H12ClF3N6OS/c1-28-14-5-3-2-4-13(14)25-16(28)11(7-24)15(30)9-31-18-27-26-17-12(20)6-10(8-29(17)18)19(21,22)23/h2-6,8,30H,9H2,1H3/b15-11-
• InChIKey: DUDCGSJVNSWBEY-PTNGSMBKSA-N
• XLogP: 4.87
• TPSA: 92.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.86
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?

The IUPAC name of (Z)-4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile (CID 137258755) is (Z)-4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile.

What is the SMILES notation for (Z)-4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?

The canonical SMILES for (Z)-4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is Cn1c(/C(C#N)=C(\O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)nc2ccccc21.

What is the InChIKey of (Z)-4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?

The InChIKey is DUDCGSJVNSWBEY-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H12ClF3N6OS/c1-28-14-5-3-2-4-13(14)25-16(28)11(7-24)15(30)9-31-18-27-26-17-12(20)6-10(8-29(17)18)19(21,22)23/h2-6,8,30H,9H2,1H3/b15-11-.

What are the key properties of (Z)-4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile?

(Z)-4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile has a molecular weight of 464.86 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-hydroxy-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile is sourced from PubChem (CID 137258755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).