3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole

C19H21N3S — CID 126094737

IUPAC3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole
SMILESCCSc1nnc(Cc2ccccc2)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C19H21N3S/c1-4-23-19-21-20-18(13-16-8-6-5-7-9-16)22(19)17-11-10-14(2)15(3)12-17/h5-12H,4,13H2,1-3H3
InChIKeyLIHDZGGWMCBZFA-UHFFFAOYSA-N
MW323.47 g/mol
LogP4.59
Rot. Bonds5

About 3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole

3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole (PubChem CID 126094737) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole
PubChem CID126094737
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole
SMILESCCSc1nnc(Cc2ccccc2)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C19H21N3S/c1-4-23-19-21-20-18(13-16-8-6-5-7-9-16)22(19)17-11-10-14(2)15(3)12-17/h5-12H,4,13H2,1-3H3
InChIKeyLIHDZGGWMCBZFA-UHFFFAOYSA-N
XLogP4.59
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole 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

5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 21230241
2-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 126108124
3-benzyl-4-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 126110881
3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 7124095
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 856461
3-benzyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 7207811
3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126114630
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 42734464
3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126112275
1-(azepan-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 126216728
2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 42734322
methyl 2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7212090

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole (CID 126094737) is 3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole is CCSc1nnc(Cc2ccccc2)n1-c1ccc(C)c(C)c1.
What is the InChIKey of 3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole?
The InChIKey is LIHDZGGWMCBZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-4-23-19-21-20-18(13-16-8-6-5-7-9-16)22(19)17-11-10-14(2)15(3)12-17/h5-12H,4,13H2,1-3H3.
What are the key properties of 3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole?
3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole has a molecular weight of 323.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 126094737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).