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

C12H12FN3OS — CID 43794059

IUPAC1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCn1cnnc1SCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H12FN3OS/c1-16-8-14-15-12(16)18-7-6-11(17)9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3
InChIKeyAZHWRZUTWOOABU-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.32
Rot. Bonds5

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

1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 43794059) has the molecular formula C12H12FN3OS and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID43794059
Molecular FormulaC12H12FN3OS
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC Name1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCn1cnnc1SCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H12FN3OS/c1-16-8-14-15-12(16)18-7-6-11(17)9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3
InChIKeyAZHWRZUTWOOABU-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 43794059) is 1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is Cn1cnnc1SCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is AZHWRZUTWOOABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS/c1-16-8-14-15-12(16)18-7-6-11(17)9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 265.31 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 43794059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).