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

C11H10FN3OS — CID 579500

IUPAC1-(4-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C11H10FN3OS/c1-15-7-13-14-11(15)17-6-10(16)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3
InChIKeyLPATVBNPJAUWJM-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.93
Rot. Bonds4

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

1-(4-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 579500) has the molecular formula C11H10FN3OS and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID579500
Molecular FormulaC11H10FN3OS
Molecular Weight251.29 g/mol
Exact Mass251.05
IUPAC Name1-(4-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C11H10FN3OS/c1-15-7-13-14-11(15)17-6-10(16)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3
InChIKeyLPATVBNPJAUWJM-UHFFFAOYSA-N
XLogP1.93
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-fluorophenyl)-2-[(4-methyl-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

Related Compounds

2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 702328
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone
CID 3000140
Stk071589
CID 569519
1-(4-ethylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 648299
2-[(3-Amino-1h-1,2,4-triazol-5-yl)thio]-1-(4-fluorophenyl)ethanone
CID 1711484
1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone
CID 2241608
1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone
CID 715443
1-p-Tolyl-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 576797
1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2933535
2-(1-Butyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone
CID 3212937
1-(4-Fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 1452338
(E)-1-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
CID 5716612

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 579500) is 1-(4-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1cnnc1SCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is LPATVBNPJAUWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3OS/c1-15-7-13-14-11(15)17-6-10(16)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 251.29 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 579500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).