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

C18H17N3OS — CID 772030

IUPAC1-(2,4-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2n[nH]c(-c3ccccc3)n2)c(C)c1
InChIInChI=1S/C18H17N3OS/c1-12-8-9-15(13(2)10-12)16(22)11-23-18-19-17(20-21-18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,20,21)
InChIKeyDPSCFVQXHPUTOI-UHFFFAOYSA-N
MW323.42 g/mol
LogP4.06
Rot. Bonds5

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

1-(2,4-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 772030) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID772030
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name1-(2,4-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2n[nH]c(-c3ccccc3)n2)c(C)c1
InChIInChI=1S/C18H17N3OS/c1-12-8-9-15(13(2)10-12)16(22)11-23-18-19-17(20-21-18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,20,21)
InChIKeyDPSCFVQXHPUTOI-UHFFFAOYSA-N
XLogP4.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,4-dimethylphenyl)-2-[(5-phenyl-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

Related Compounds

1-(2,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7818279
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
1-(2,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 735673
1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 92644495
N-(2,5-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 959558
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 48837777
1-(1H-indol-3-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897798
1-(3,4-dimethoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1117232
1-(3-bromophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7818863
N-(2-methoxy-5-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667312
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3888677
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8570032

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 772030) is 1-(2,4-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1ccc(C(=O)CSc2n[nH]c(-c3ccccc3)n2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is DPSCFVQXHPUTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-12-8-9-15(13(2)10-12)16(22)11-23-18-19-17(20-21-18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,19,20,21).
What are the key properties of 1-(2,4-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,4-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 323.42 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 772030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).