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

C11H10F3N3OS — CID 99704520

IUPAC(2R)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESO[C@@H](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/t9-/m0/s1
InChIKeyIXDVIUMMDKKLOP-VIFPVBQESA-N
MW289.28 g/mol
LogP2.28
Rot. Bonds4

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

(2R)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (PubChem CID 99704520) has the molecular formula C11H10F3N3OS and a molecular weight of 289.28 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
PubChem CID99704520
Molecular FormulaC11H10F3N3OS
Molecular Weight289.28 g/mol
Exact Mass289.05
IUPAC Name(2R)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESO[C@@H](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/t9-/m0/s1
InChIKeyIXDVIUMMDKKLOP-VIFPVBQESA-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

Analyze (2R)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-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
(2S)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)methylsulfanyl]propan-2-ol
CID 99832805
(2S)-3-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
CID 6976085
(2S)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pentanedinitrile
CID 95289083
N-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587154
N,N-diphenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51362394
2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2952889
2-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 134095383
N-[4-(difluoromethoxy)phenyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42294890
N-(2-phenylpropyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134423
2-benzyl-5-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 51100348
3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-ol
CID 45158759

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (CID 99704520) is (2R)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is O[C@@H](CSc1ncn(-c2ccccc2)n1)C(F)(F)F.
What is the InChIKey of (2R)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The InChIKey is IXDVIUMMDKKLOP-VIFPVBQESA-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/t9-/m0/s1.
What are the key properties of (2R)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
(2R)-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 (2R)-1,1,1-trifluoro-3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 99704520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).