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

C12H11F2N3OS — CID 60708864

IUPAC1-(2,4-difluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCc1nc(SC(C)C(=O)c2ccc(F)cc2F)n[nH]1
InChIInChI=1S/C12H11F2N3OS/c1-6(19-12-15-7(2)16-17-12)11(18)9-4-3-8(13)5-10(9)14/h3-6H,1-2H3,(H,15,16,17)
InChIKeyLLJFHHNZNUFIQD-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.75
Rot. Bonds4

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

1-(2,4-difluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 60708864) has the molecular formula C12H11F2N3OS and a molecular weight of 283.30 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID60708864
Molecular FormulaC12H11F2N3OS
Molecular Weight283.30 g/mol
Exact Mass283.06
IUPAC Name1-(2,4-difluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCc1nc(SC(C)C(=O)c2ccc(F)cc2F)n[nH]1
InChIInChI=1S/C12H11F2N3OS/c1-6(19-12-15-7(2)16-17-12)11(18)9-4-3-8(13)5-10(9)14/h3-6H,1-2H3,(H,15,16,17)
InChIKeyLLJFHHNZNUFIQD-UHFFFAOYSA-N
XLogP2.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(2,4-difluorophenyl)-2-phenylsulfanylpropan-1-one
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(1R)-1-[5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
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methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
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(2R)-N-(2,4-difluorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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CID 60698486
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(2,4-difluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 60708864) is 1-(2,4-difluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is Cc1nc(SC(C)C(=O)c2ccc(F)cc2F)n[nH]1.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is LLJFHHNZNUFIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3OS/c1-6(19-12-15-7(2)16-17-12)11(18)9-4-3-8(13)5-10(9)14/h3-6H,1-2H3,(H,15,16,17).
What are the key properties of 1-(2,4-difluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
1-(2,4-difluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 283.30 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 60708864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).