1-(3-fluorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-one

C12H12FN3OS — CID 107047190

IUPAC1-(3-fluorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-one
SMILESCn1cc(CC(=O)CSc2cccc(F)c2)nn1
InChIInChI=1S/C12H12FN3OS/c1-16-7-10(14-15-16)6-11(17)8-18-12-4-2-3-9(13)5-12/h2-5,7H,6,8H2,1H3
InChIKeyPVXIZURXUYWLLW-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.86
Rot. Bonds5

About 1-(3-fluorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-one

1-(3-fluorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-one (PubChem CID 107047190) has the molecular formula C12H12FN3OS and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-one
PubChem CID107047190
Molecular FormulaC12H12FN3OS
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC Name1-(3-fluorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-one
SMILESCn1cc(CC(=O)CSc2cccc(F)c2)nn1
InChIInChI=1S/C12H12FN3OS/c1-16-7-10(14-15-16)6-11(17)8-18-12-4-2-3-9(13)5-12/h2-5,7H,6,8H2,1H3
InChIKeyPVXIZURXUYWLLW-UHFFFAOYSA-N
XLogP1.86
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-one?
The IUPAC name of 1-(3-fluorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-one (CID 107047190) is 1-(3-fluorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-one.
What is the SMILES notation for 1-(3-fluorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-one?
The canonical SMILES for 1-(3-fluorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-one is Cn1cc(CC(=O)CSc2cccc(F)c2)nn1.
What is the InChIKey of 1-(3-fluorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-one?
The InChIKey is PVXIZURXUYWLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS/c1-16-7-10(14-15-16)6-11(17)8-18-12-4-2-3-9(13)5-12/h2-5,7H,6,8H2,1H3.
What are the key properties of 1-(3-fluorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-one?
1-(3-fluorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-one has a molecular weight of 265.31 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfanyl-3-(1-methyltriazol-4-yl)propan-2-one is sourced from PubChem (CID 107047190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).