(1S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol

C16H10ClF6N3OS — CID 95156525

IUPAC(1S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol
SMILESO[C@H](CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H10ClF6N3OS/c17-11-5-8(15(18,19)20)6-26-13(11)24-25-14(26)28-7-12(27)9-3-1-2-4-10(9)16(21,22)23/h1-6,12,27H,7H2/t12-/m1/s1
InChIKeyCUCHOPPETTVJQM-GFCCVEGCSA-N
MW441.78 g/mol
LogP5.25
Rot. Bonds4

About (1S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol

(1S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol (PubChem CID 95156525) has the molecular formula C16H10ClF6N3OS and a molecular weight of 441.78 g/mol. Its IUPAC name is (1S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol
PubChem CID95156525
Molecular FormulaC16H10ClF6N3OS
Molecular Weight441.78 g/mol
Exact Mass441.01
IUPAC Name(1S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol
SMILESO[C@H](CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H10ClF6N3OS/c17-11-5-8(15(18,19)20)6-26-13(11)24-25-14(26)28-7-12(27)9-3-1-2-4-10(9)16(21,22)23/h1-6,12,27H,7H2/t12-/m1/s1
InChIKeyCUCHOPPETTVJQM-GFCCVEGCSA-N
XLogP5.25
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.78
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol with MolForge

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Related Compounds

2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylethanone
CID 18283011
1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 47556029
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]quinoline
CID 112797766
(2R)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 27721231
4-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 52890871
8-chloro-3-[(4-propan-2-ylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 7870694
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
N-benzyl-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 5033480
1-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 52890870
8-chloro-3-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 7870695
8-chloro-3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 16625224

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of (1S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol (CID 95156525) is (1S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for (1S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for (1S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol is O[C@H](CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1C(F)(F)F.
What is the InChIKey of (1S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol?
The InChIKey is CUCHOPPETTVJQM-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H10ClF6N3OS/c17-11-5-8(15(18,19)20)6-26-13(11)24-25-14(26)28-7-12(27)9-3-1-2-4-10(9)16(21,22)23/h1-6,12,27H,7H2/t12-/m1/s1.
What are the key properties of (1S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol?
(1S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol has a molecular weight of 441.78 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 95156525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).