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

C12H12FN3OS — CID 43802389

IUPAC1-(2-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILESCn1cnnc1SCC(=O)Cc1ccccc1F
InChIInChI=1S/C12H12FN3OS/c1-16-8-14-15-12(16)18-7-10(17)6-9-4-2-3-5-11(9)13/h2-5,8H,6-7H2,1H3
InChIKeyAMHFNSGDBSJCBV-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.86
Rot. Bonds5

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

1-(2-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one (PubChem CID 43802389) has the molecular formula C12H12FN3OS and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
PubChem CID43802389
Molecular FormulaC12H12FN3OS
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC Name1-(2-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILESCn1cnnc1SCC(=O)Cc1ccccc1F
InChIInChI=1S/C12H12FN3OS/c1-16-8-14-15-12(16)18-7-10(17)6-9-4-2-3-5-11(9)13/h2-5,8H,6-7H2,1H3
InChIKeyAMHFNSGDBSJCBV-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-(2-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The IUPAC name of 1-(2-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one (CID 43802389) is 1-(2-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1-(2-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one is Cn1cnnc1SCC(=O)Cc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The InChIKey is AMHFNSGDBSJCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS/c1-16-8-14-15-12(16)18-7-10(17)6-9-4-2-3-5-11(9)13/h2-5,8H,6-7H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
1-(2-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]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-(2-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 43802389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).