1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C17H14ClN3O2S — CID 14040754

IUPAC1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-c1nc(SCC(=O)c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C17H14ClN3O2S/c1-23-15-5-3-2-4-13(15)16-19-17(21-20-16)24-10-14(22)11-6-8-12(18)9-7-11/h2-9H,10H2,1H3,(H,19,20,21)
InChIKeyYVJUNCRULLOSNB-UHFFFAOYSA-N
MW359.84 g/mol
LogP4.11
Rot. Bonds6

About 1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 14040754) has the molecular formula C17H14ClN3O2S and a molecular weight of 359.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID14040754
Molecular FormulaC17H14ClN3O2S
Molecular Weight359.84 g/mol
Exact Mass359.05
IUPAC Name1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-c1nc(SCC(=O)c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C17H14ClN3O2S/c1-23-15-5-3-2-4-13(15)16-19-17(21-20-16)24-10-14(22)11-6-8-12(18)9-7-11/h2-9H,10H2,1H3,(H,19,20,21)
InChIKeyYVJUNCRULLOSNB-UHFFFAOYSA-N
XLogP4.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-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-chlorophenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 14040754) is 1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccccc1-c1nc(SCC(=O)c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is YVJUNCRULLOSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2S/c1-23-15-5-3-2-4-13(15)16-19-17(21-20-16)24-10-14(22)11-6-8-12(18)9-7-11/h2-9H,10H2,1H3,(H,19,20,21).
What are the key properties of 1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 359.84 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 14040754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).