1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C18H17N3O2S — CID 41424645

IUPAC1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cccc(C(=O)CSc2nncn2-c2ccccc2C)c1
InChIInChI=1S/C18H17N3O2S/c1-13-6-3-4-9-16(13)21-12-19-20-18(21)24-11-17(22)14-7-5-8-15(10-14)23-2/h3-10,12H,11H2,1-2H3
InChIKeyBJPQFFYNDSQRRB-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.56
Rot. Bonds6

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

1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 41424645) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID41424645
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cccc(C(=O)CSc2nncn2-c2ccccc2C)c1
InChIInChI=1S/C18H17N3O2S/c1-13-6-3-4-9-16(13)21-12-19-20-18(21)24-11-17(22)14-7-5-8-15(10-14)23-2/h3-10,12H,11H2,1-2H3
InChIKeyBJPQFFYNDSQRRB-UHFFFAOYSA-N
XLogP3.56
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-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-(3,4-dimethylphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 27270285
1-(3,4-dihydroxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7262982
1-(3-methoxyphenyl)-2-(2-methylphenyl)sulfanylethanone
CID 51889923
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one
CID 41449301
1-(2,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4815504
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 35056778
N-methyl-N-[4-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide
CID 7494289
(2R)-1-(4-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7263029
tert-butyl 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 84603812
1-(2-methyl-1H-indol-3-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7257630
7-(5-chloro-2-methylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806236
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7263103

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 41424645) is 1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1cccc(C(=O)CSc2nncn2-c2ccccc2C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is BJPQFFYNDSQRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-13-6-3-4-9-16(13)21-12-19-20-18(21)24-11-17(22)14-7-5-8-15(10-14)23-2/h3-10,12H,11H2,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 339.42 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 41424645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).