8-chloro-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C16H9ClF5N5S — CID 16625224

IUPAC8-chloro-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)n1c(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)nc2ccccc21
InChIInChI=1S/C16H9ClF5N5S/c17-9-5-8(16(20,21)22)6-26-13(9)24-25-15(26)28-7-12-23-10-3-1-2-4-11(10)27(12)14(18)19/h1-6,14H,7H2
InChIKeyBVWFSMYOFPRSRU-UHFFFAOYSA-N
MW433.79 g/mol
LogP5.44
Rot. Bonds4

About 8-chloro-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

8-chloro-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 16625224) has the molecular formula C16H9ClF5N5S and a molecular weight of 433.79 g/mol. Its IUPAC name is 8-chloro-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name8-chloro-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID16625224
Molecular FormulaC16H9ClF5N5S
Molecular Weight433.79 g/mol
Exact Mass433.02
IUPAC Name8-chloro-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)n1c(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)nc2ccccc21
InChIInChI=1S/C16H9ClF5N5S/c17-9-5-8(16(20,21)22)6-26-13(9)24-25-15(26)28-7-12-23-10-3-1-2-4-11(10)27(12)14(18)19/h1-6,14H,7H2
InChIKeyBVWFSMYOFPRSRU-UHFFFAOYSA-N
XLogP5.44
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.79
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]quinoline
CID 112797766
8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 7870694
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanone
CID 18283011
8-chloro-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 60558956
8-chloro-3-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 7870695
(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
8-chloro-3-[(4-methylsulfanylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 18272926
4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 52890871
(1S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol
CID 95156525
8-chloro-3-prop-2-enylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 78766306
N-[2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]benzamide
CID 16570286
2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(difluoromethyl)benzimidazole
CID 16625510

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 8-chloro-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 16625224) is 8-chloro-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 8-chloro-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 8-chloro-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is FC(F)n1c(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)nc2ccccc21.
What is the InChIKey of 8-chloro-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is BVWFSMYOFPRSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF5N5S/c17-9-5-8(16(20,21)22)6-26-13(9)24-25-15(26)28-7-12-23-10-3-1-2-4-11(10)27(12)14(18)19/h1-6,14H,7H2.
What are the key properties of 8-chloro-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
8-chloro-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 433.79 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 16625224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).