1-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone

C18H17N3O2S — CID 976349

IUPAC1-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone
SMILESCOc1ccc(-c2nc(SC)n(C(=O)Cc3ccccc3)n2)cc1
InChIInChI=1S/C18H17N3O2S/c1-23-15-10-8-14(9-11-15)17-19-18(24-2)21(20-17)16(22)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyVXSOSHKXAMPMEI-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.56
Rot. Bonds5

About 1-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone

1-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone (PubChem CID 976349) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone
PubChem CID976349
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name1-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone
SMILESCOc1ccc(-c2nc(SC)n(C(=O)Cc3ccccc3)n2)cc1
InChIInChI=1S/C18H17N3O2S/c1-23-15-10-8-14(9-11-15)17-19-18(24-2)21(20-17)16(22)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyVXSOSHKXAMPMEI-UHFFFAOYSA-N
XLogP3.56
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
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-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone 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-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one
CID 828558
1-[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-methoxyethanone
CID 5137673
1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-2-phenoxyethanone
CID 3963784
[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 4041763
1-[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]ethanone
CID 753273
(4-fluorophenyl)-[5-[(4-methoxyphenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]methanone
CID 1294985
N-ethyl-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylacetamide
CID 8836183
[5-(benzylamino)-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
CID 2972630
[5-amino-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2-chlorophenyl)methanone
CID 753286
(2-methoxyphenyl)-[3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 4029846
N-benzyl-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide
CID 5067092
N-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2-phenylacetamide
CID 50747785

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone (CID 976349) is 1-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone is COc1ccc(-c2nc(SC)n(C(=O)Cc3ccccc3)n2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone?
The InChIKey is VXSOSHKXAMPMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-23-15-10-8-14(9-11-15)17-19-18(24-2)21(20-17)16(22)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3.
What are the key properties of 1-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone?
1-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone has a molecular weight of 339.42 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone is sourced from PubChem (CID 976349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).