4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole

C18H19N3S — CID 78764056

IUPAC4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
SMILESCc1nnc(SC(C)c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C18H19N3S/c1-14(17-11-7-4-8-12-17)22-18-20-19-15(2)21(18)13-16-9-5-3-6-10-16/h3-12,14H,13H2,1-2H3
InChIKeyVUUAAHZWJAMHPB-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.49
Rot. Bonds5

About 4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole

4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole (PubChem CID 78764056) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
PubChem CID78764056
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
SMILESCc1nnc(SC(C)c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C18H19N3S/c1-14(17-11-7-4-8-12-17)22-18-20-19-15(2)21(18)13-16-9-5-3-6-10-16/h3-12,14H,13H2,1-2H3
InChIKeyVUUAAHZWJAMHPB-UHFFFAOYSA-N
XLogP4.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-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

4-[4-benzyl-5-[(1R)-1-phenylethyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
CID 7988668
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2530376
5-[1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole
CID 46634440
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethylazanium
CID 2476885
1-benzyl-2-[(1R)-1-phenylethyl]sulfanylbenzimidazole
CID 39115837
butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 56807150
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 3228152
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764212
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylpropanamide
CID 2439999
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4815371
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)-2-phenylacetamide
CID 41059482
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one
CID 2129147

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole (CID 78764056) is 4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole is Cc1nnc(SC(C)c2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole?
The InChIKey is VUUAAHZWJAMHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-14(17-11-7-4-8-12-17)22-18-20-19-15(2)21(18)13-16-9-5-3-6-10-16/h3-12,14H,13H2,1-2H3.
What are the key properties of 4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole?
4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole has a molecular weight of 309.44 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 78764056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).