1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C12H11F2N3O2S — CID 17447991

IUPAC1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)c2ccc(OC(F)F)cc2)n[nH]1
InChIInChI=1S/C12H11F2N3O2S/c1-7-15-12(17-16-7)20-6-10(18)8-2-4-9(5-3-8)19-11(13)14/h2-5,11H,6H2,1H3,(H,15,16,17)
InChIKeyLDCCRRLJZAZVLS-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.69
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 17447991) has the molecular formula C12H11F2N3O2S and a molecular weight of 299.30 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID17447991
Molecular FormulaC12H11F2N3O2S
Molecular Weight299.30 g/mol
Exact Mass299.05
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)c2ccc(OC(F)F)cc2)n[nH]1
InChIInChI=1S/C12H11F2N3O2S/c1-7-15-12(17-16-7)20-6-10(18)8-2-4-9(5-3-8)19-11(13)14/h2-5,11H,6H2,1H3,(H,15,16,17)
InChIKeyLDCCRRLJZAZVLS-UHFFFAOYSA-N
XLogP2.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 17447991) is 1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1nc(SCC(=O)c2ccc(OC(F)F)cc2)n[nH]1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is LDCCRRLJZAZVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2S/c1-7-15-12(17-16-7)20-6-10(18)8-2-4-9(5-3-8)19-11(13)14/h2-5,11H,6H2,1H3,(H,15,16,17).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 299.30 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 17447991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).