(2S)-3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol

C17H14F3N3OS — CID 6976085

IUPAC(2S)-3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](CSc1nc(-c2ccccc2)n(-c2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C17H14F3N3OS/c18-17(19,20)14(24)11-25-16-21-15(12-7-3-1-4-8-12)23(22-16)13-9-5-2-6-10-13/h1-10,14,24H,11H2/t14-/m1/s1
InChIKeyKYOHSNIDDCHGEE-CQSZACIVSA-N
MW365.38 g/mol
LogP3.95
Rot. Bonds5

About (2S)-3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol

(2S)-3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 6976085) has the molecular formula C17H14F3N3OS and a molecular weight of 365.38 g/mol. Its IUPAC name is (2S)-3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
PubChem CID6976085
Molecular FormulaC17H14F3N3OS
Molecular Weight365.38 g/mol
Exact Mass365.08
IUPAC Name(2S)-3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESO[C@H](CSc1nc(-c2ccccc2)n(-c2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C17H14F3N3OS/c18-17(19,20)14(24)11-25-16-21-15(12-7-3-1-4-8-12)23(22-16)13-9-5-2-6-10-13/h1-10,14,24H,11H2/t14-/m1/s1
InChIKeyKYOHSNIDDCHGEE-CQSZACIVSA-N
XLogP3.95
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 86792544
(2R)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 99704520
1,5-diphenyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 170653080
propan-2-yl 2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17288856
N-tert-butyl-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17288734
4-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 17288751
2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethylacetamide
CID 17288729
2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 17288710
N-(2,5-difluorophenyl)-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17288806
(2S)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]propan-2-ol
CID 99832805
2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17288801
N-[(3-chlorophenyl)methyl]-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17288792

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol (CID 6976085) is (2S)-3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol is O[C@H](CSc1nc(-c2ccccc2)n(-c2ccccc2)n1)C(F)(F)F.
What is the InChIKey of (2S)-3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is KYOHSNIDDCHGEE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H14F3N3OS/c18-17(19,20)14(24)11-25-16-21-15(12-7-3-1-4-8-12)23(22-16)13-9-5-2-6-10-13/h1-10,14,24H,11H2/t14-/m1/s1.
What are the key properties of (2S)-3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
(2S)-3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 365.38 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 6976085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).