5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-amine

C12H16N4S — CID 79542519

IUPAC5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-amine
SMILESCc1ccc(SCCn2nnc(N)c2C)cc1
InChIInChI=1S/C12H16N4S/c1-9-3-5-11(6-4-9)17-8-7-16-10(2)12(13)14-15-16/h3-6H,7-8,13H2,1-2H3
InChIKeyCCNJTGZBFYDFFN-UHFFFAOYSA-N
MW248.36 g/mol
LogP2.27
Rot. Bonds4

About 5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-amine

5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-amine (PubChem CID 79542519) has the molecular formula C12H16N4S and a molecular weight of 248.36 g/mol. Its IUPAC name is 5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-amine.

Molecular Properties

Compound Name5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-amine
PubChem CID79542519
Molecular FormulaC12H16N4S
Molecular Weight248.36 g/mol
Exact Mass248.11
IUPAC Name5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-amine
SMILESCc1ccc(SCCn2nnc(N)c2C)cc1
InChIInChI=1S/C12H16N4S/c1-9-3-5-11(6-4-9)17-8-7-16-10(2)12(13)14-15-16/h3-6H,7-8,13H2,1-2H3
InChIKeyCCNJTGZBFYDFFN-UHFFFAOYSA-N
XLogP2.27
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-amine?
The IUPAC name of 5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-amine (CID 79542519) is 5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-amine.
What is the SMILES notation for 5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-amine?
The canonical SMILES for 5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-amine is Cc1ccc(SCCn2nnc(N)c2C)cc1.
What is the InChIKey of 5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-amine?
The InChIKey is CCNJTGZBFYDFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-9-3-5-11(6-4-9)17-8-7-16-10(2)12(13)14-15-16/h3-6H,7-8,13H2,1-2H3.
What are the key properties of 5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-amine?
5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-amine has a molecular weight of 248.36 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-amine is sourced from PubChem (CID 79542519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).