(2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C17H13F2N3OS — CID 7556476

IUPAC(2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H13F2N3OS/c1-10(15(23)12-7-8-13(18)14(19)9-12)24-17-20-16(21-22-17)11-5-3-2-4-6-11/h2-10H,1H3,(H,20,21,22)/t10-/m1/s1
InChIKeyDPSOZZNCWJNMHV-SNVBAGLBSA-N
MW345.37 g/mol
LogP4.11
Rot. Bonds5

About (2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

(2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 7556476) has the molecular formula C17H13F2N3OS and a molecular weight of 345.37 g/mol. Its IUPAC name is (2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID7556476
Molecular FormulaC17H13F2N3OS
Molecular Weight345.37 g/mol
Exact Mass345.07
IUPAC Name(2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESC[C@@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H13F2N3OS/c1-10(15(23)12-7-8-13(18)14(19)9-12)24-17-20-16(21-22-17)11-5-3-2-4-6-11/h2-10H,1H3,(H,20,21,22)/t10-/m1/s1
InChIKeyDPSOZZNCWJNMHV-SNVBAGLBSA-N
XLogP4.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one with MolForge

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Related Compounds

(2S)-1-(4-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556461
(2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7908448
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 18170027
(2S)-1-(3,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7818189
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride
CID 71319951
(2R)-N-(4-fluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7556545
(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 7770465
(2S)-1-(4-chlorophenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7914325
(2S)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 39023776
(2R)-1-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7817674
(2R)-N-(3-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908329
(2S)-N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554215

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 7556476) is (2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is C[C@@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is DPSOZZNCWJNMHV-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H13F2N3OS/c1-10(15(23)12-7-8-13(18)14(19)9-12)24-17-20-16(21-22-17)11-5-3-2-4-6-11/h2-10H,1H3,(H,20,21,22)/t10-/m1/s1.
What are the key properties of (2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 345.37 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 7556476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).