5-amino-3-(4-aminophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide

C10H12N6S — CID 10776942

IUPAC5-amino-3-(4-aminophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccc(N)cc2)nc1N
InChIInChI=1S/C10H12N6S/c1-13-10(17)16-9(12)14-8(15-16)6-2-4-7(11)5-3-6/h2-5H,11H2,1H3,(H,13,17)(H2,12,14,15)
InChIKeyUICLOTIFYUXEDK-UHFFFAOYSA-N
MW248.32 g/mol
LogP0.46
Rot. Bonds1

About 5-amino-3-(4-aminophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide

5-amino-3-(4-aminophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide (PubChem CID 10776942) has the molecular formula C10H12N6S and a molecular weight of 248.32 g/mol. Its IUPAC name is 5-amino-3-(4-aminophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-3-(4-aminophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide
PubChem CID10776942
Molecular FormulaC10H12N6S
Molecular Weight248.32 g/mol
Exact Mass248.08
IUPAC Name5-amino-3-(4-aminophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccc(N)cc2)nc1N
InChIInChI=1S/C10H12N6S/c1-13-10(17)16-9(12)14-8(15-16)6-2-4-7(11)5-3-6/h2-5H,11H2,1H3,(H,13,17)(H2,12,14,15)
InChIKeyUICLOTIFYUXEDK-UHFFFAOYSA-N
XLogP0.46
TPSA94.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-amino-3-(4-aminophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide 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-amino-3-(4-aminophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 5-amino-3-(4-aminophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide (CID 10776942) is 5-amino-3-(4-aminophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 5-amino-3-(4-aminophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 5-amino-3-(4-aminophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide is CNC(=S)n1nc(-c2ccc(N)cc2)nc1N.
What is the InChIKey of 5-amino-3-(4-aminophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The InChIKey is UICLOTIFYUXEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6S/c1-13-10(17)16-9(12)14-8(15-16)6-2-4-7(11)5-3-6/h2-5H,11H2,1H3,(H,13,17)(H2,12,14,15).
What are the key properties of 5-amino-3-(4-aminophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
5-amino-3-(4-aminophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide has a molecular weight of 248.32 g/mol, XLogP of 0.46, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-aminophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 10776942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).