8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C17H15ClF3N3S — CID 7870694

IUPAC8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)c1ccc(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1
InChIInChI=1S/C17H15ClF3N3S/c1-10(2)12-5-3-11(4-6-12)9-25-16-23-22-15-14(18)7-13(8-24(15)16)17(19,20)21/h3-8,10H,9H2,1-2H3
InChIKeyJANJVGOCBQIVNI-UHFFFAOYSA-N
MW385.84 g/mol
LogP5.82
Rot. Bonds4

About 8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 7870694) has the molecular formula C17H15ClF3N3S and a molecular weight of 385.84 g/mol. Its IUPAC name is 8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID7870694
Molecular FormulaC17H15ClF3N3S
Molecular Weight385.84 g/mol
Exact Mass385.06
IUPAC Name8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)c1ccc(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1
InChIInChI=1S/C17H15ClF3N3S/c1-10(2)12-5-3-11(4-6-12)9-25-16-23-22-15-14(18)7-13(8-24(15)16)17(19,20)21/h3-8,10H,9H2,1-2H3
InChIKeyJANJVGOCBQIVNI-UHFFFAOYSA-N
XLogP5.82
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.84
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine with MolForge

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Related Compounds

8-chloro-3-[(4-methylsulfanylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 18272926
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
8-chloro-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 60585923
methyl 5-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 7870643
8-chloro-3-prop-2-enylsulfanyl-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 78766306
1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 52890870
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]quinoline
CID 112797766
8-chloro-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 16625224
(2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propanenitrile
CID 40813382
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanone
CID 18283011
4-[3-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]phenyl]sulfonylmorpholine
CID 17399167

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 7870694) is 8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is CC(C)c1ccc(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1.
What is the InChIKey of 8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is JANJVGOCBQIVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3S/c1-10(2)12-5-3-11(4-6-12)9-25-16-23-22-15-14(18)7-13(8-24(15)16)17(19,20)21/h3-8,10H,9H2,1-2H3.
What are the key properties of 8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 385.84 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 7870694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).