3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole

C15H21N3O2S2 — CID 78778174

IUPAC3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCCS(C)(=O)=O)nnc1-c1cccc(C)c1
InChIInChI=1S/C15H21N3O2S2/c1-4-8-18-14(13-7-5-6-12(2)11-13)16-17-15(18)21-9-10-22(3,19)20/h5-7,11H,4,8-10H2,1-3H3
InChIKeyGNGFWAJQCQOFJB-UHFFFAOYSA-N
MW339.49 g/mol
LogP2.80
Rot. Bonds7

About 3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole

3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole (PubChem CID 78778174) has the molecular formula C15H21N3O2S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole
PubChem CID78778174
Molecular FormulaC15H21N3O2S2
Molecular Weight339.49 g/mol
Exact Mass339.11
IUPAC Name3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole
SMILESCCCn1c(SCCS(C)(=O)=O)nnc1-c1cccc(C)c1
InChIInChI=1S/C15H21N3O2S2/c1-4-8-18-14(13-7-5-6-12(2)11-13)16-17-15(18)21-9-10-22(3,19)20/h5-7,11H,4,8-10H2,1-3H3
InChIKeyGNGFWAJQCQOFJB-UHFFFAOYSA-N
XLogP2.80
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-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

3-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46691012
3-methyl-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole
CID 75434071
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 51141954
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 18077426
N-[2-[4-[2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]methanesulfonamide
CID 24527268
(2R)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7528431
N-(2,6-dichlorophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18207852
N-(2,3-dimethylphenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7528499
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7528566
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 29317215
ethyl 2-[[2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 24571242

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole (CID 78778174) is 3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole is CCCn1c(SCCS(C)(=O)=O)nnc1-c1cccc(C)c1.
What is the InChIKey of 3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole?
The InChIKey is GNGFWAJQCQOFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S2/c1-4-8-18-14(13-7-5-6-12(2)11-13)16-17-15(18)21-9-10-22(3,19)20/h5-7,11H,4,8-10H2,1-3H3.
What are the key properties of 3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole?
3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole has a molecular weight of 339.49 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole is sourced from PubChem (CID 78778174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).