1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol

C11H10F3N3OS — CID 86792544

IUPAC1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESOC(CSc1ncn(-c2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C11H10F3N3OS/c12-11(13,14)9(18)6-19-10-15-7-17(16-10)8-4-2-1-3-5-8/h1-5,7,9,18H,6H2
InChIKeyIXDVIUMMDKKLOP-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.28
Rot. Bonds4

About 1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol

1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (PubChem CID 86792544) has the molecular formula C11H10F3N3OS and a molecular weight of 289.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
PubChem CID86792544
Molecular FormulaC11H10F3N3OS
Molecular Weight289.28 g/mol
Exact Mass289.05
IUPAC Name1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESOC(CSc1ncn(-c2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C11H10F3N3OS/c12-11(13,14)9(18)6-19-10-15-7-17(16-10)8-4-2-1-3-5-8/h1-5,7,9,18H,6H2
InChIKeyIXDVIUMMDKKLOP-UHFFFAOYSA-N
XLogP2.28
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (CID 86792544) is 1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is OC(CSc1ncn(-c2ccccc2)n1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The InChIKey is IXDVIUMMDKKLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3OS/c12-11(13,14)9(18)6-19-10-15-7-17(16-10)8-4-2-1-3-5-8/h1-5,7,9,18H,6H2.
What are the key properties of 1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol has a molecular weight of 289.28 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 86792544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).