(1R)-1-(2,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanol

C17H16F3N3OS — CID 99773308

IUPAC(1R)-1-(2,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanol
SMILESCc1ccc(C)c([C@@H](O)CSc2nnc3ccc(C(F)(F)F)cn23)c1
InChIInChI=1S/C17H16F3N3OS/c1-10-3-4-11(2)13(7-10)14(24)9-25-16-22-21-15-6-5-12(8-23(15)16)17(18,19)20/h3-8,14,24H,9H2,1-2H3/t14-/m0/s1
InChIKeyBQQZEBWVFQVHQL-AWEZNQCLSA-N
MW367.40 g/mol
LogP4.19
Rot. Bonds4

About (1R)-1-(2,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanol

(1R)-1-(2,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanol (PubChem CID 99773308) has the molecular formula C17H16F3N3OS and a molecular weight of 367.40 g/mol. Its IUPAC name is (1R)-1-(2,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name(1R)-1-(2,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanol
PubChem CID99773308
Molecular FormulaC17H16F3N3OS
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Name(1R)-1-(2,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanol
SMILESCc1ccc(C)c([C@@H](O)CSc2nnc3ccc(C(F)(F)F)cn23)c1
InChIInChI=1S/C17H16F3N3OS/c1-10-3-4-11(2)13(7-10)14(24)9-25-16-22-21-15-6-5-12(8-23(15)16)17(18,19)20/h3-8,14,24H,9H2,1-2H3/t14-/m0/s1
InChIKeyBQQZEBWVFQVHQL-AWEZNQCLSA-N
XLogP4.19
TPSA50.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]propan-2-ol
CID 110932451
N-(3,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 44773888
N-(5-methyl-1,2-oxazol-3-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31611068
N-[2-(4-ethoxyphenoxy)ethyl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31613632
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone
CID 31612869
N-(1-cyclopropylethyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 51335070
N-(4-methyl-3-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31613122
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanone
CID 31612206
N-(2,3-dimethyl-5-sulfamoylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 31613124
1-(2,5-dimethylphenyl)-2-(3-methylphenyl)sulfanylethanol
CID 66088132
3-[(2,4-dichlorophenyl)methylsulfanyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 31609642
ethyl 5-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 44774774

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanol?
The IUPAC name of (1R)-1-(2,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanol (CID 99773308) is (1R)-1-(2,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanol.
What is the SMILES notation for (1R)-1-(2,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanol?
The canonical SMILES for (1R)-1-(2,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanol is Cc1ccc(C)c([C@@H](O)CSc2nnc3ccc(C(F)(F)F)cn23)c1.
What is the InChIKey of (1R)-1-(2,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanol?
The InChIKey is BQQZEBWVFQVHQL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16F3N3OS/c1-10-3-4-11(2)13(7-10)14(24)9-25-16-22-21-15-6-5-12(8-23(15)16)17(18,19)20/h3-8,14,24H,9H2,1-2H3/t14-/m0/s1.
What are the key properties of (1R)-1-(2,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanol?
(1R)-1-(2,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanol has a molecular weight of 367.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,5-dimethylphenyl)-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]ethanol is sourced from PubChem (CID 99773308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).