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

C17H14F3N3OS — CID 2738640

IUPAC3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESOC(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
InChIKeyKYOHSNIDDCHGEE-UHFFFAOYSA-N
MW365.38 g/mol
LogP3.95
Rot. Bonds5

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

3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 2738640) has the molecular formula C17H14F3N3OS and a molecular weight of 365.38 g/mol. Its IUPAC name is 3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
PubChem CID2738640
Molecular FormulaC17H14F3N3OS
Molecular Weight365.38 g/mol
Exact Mass365.08
IUPAC Name3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
SMILESOC(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
InChIKeyKYOHSNIDDCHGEE-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol (CID 2738640) is 3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol is OC(CSc1nc(-c2ccccc2)n(-c2ccccc2)n1)C(F)(F)F.
What is the InChIKey of 3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is KYOHSNIDDCHGEE-UHFFFAOYSA-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.
What are the key properties of 3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol?
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 3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 2738640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).