5-amino-N-methyl-3-phenyl-1,2,4-triazole-1-carbothioamide

C10H11N5S — CID 10752113

IUPAC5-amino-N-methyl-3-phenyl-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccccc2)nc1N
InChIInChI=1S/C10H11N5S/c1-12-10(16)15-9(11)13-8(14-15)7-5-3-2-4-6-7/h2-6H,1H3,(H,12,16)(H2,11,13,14)
InChIKeyLGVFBBJHCFQMTQ-UHFFFAOYSA-N
MW233.30 g/mol
LogP0.88
Rot. Bonds1

About 5-amino-N-methyl-3-phenyl-1,2,4-triazole-1-carbothioamide

5-amino-N-methyl-3-phenyl-1,2,4-triazole-1-carbothioamide (PubChem CID 10752113) has the molecular formula C10H11N5S and a molecular weight of 233.30 g/mol. Its IUPAC name is 5-amino-N-methyl-3-phenyl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-N-methyl-3-phenyl-1,2,4-triazole-1-carbothioamide
PubChem CID10752113
Molecular FormulaC10H11N5S
Molecular Weight233.30 g/mol
Exact Mass233.07
IUPAC Name5-amino-N-methyl-3-phenyl-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccccc2)nc1N
InChIInChI=1S/C10H11N5S/c1-12-10(16)15-9(11)13-8(14-15)7-5-3-2-4-6-7/h2-6H,1H3,(H,12,16)(H2,11,13,14)
InChIKeyLGVFBBJHCFQMTQ-UHFFFAOYSA-N
XLogP0.88
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-amino-N-methyl-3-phenyl-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

Related Compounds

Triamiphos
CID 13943
5-Phenyl-4H-1,2,4-triazol-3-amine
CID 95778
1H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-phenyl-
CID 213226
N-(3-phenyl-1H-1,2,4-triazol-5-yl)urea
CID 222304
4-Benzyl-5-phenyl-1,2,4-triazol-3-amine
CID 15563296
1H-1,2,4-Triazole-1-carbothioamide, 5-amino-3-(4-chlorophenyl)-N-methyl-
CID 3074943
Mls003115328
CID 318161
1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine
CID 12581307
5-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 747058
5-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 684580
2-Ethylsulfonyl-5-phenyl-1,2,4-triazol-3-amine
CID 653199
3-(4-methylphenyl)-1-(methylsulfonyl)-1H-1,2,4-triazol-5-ylamine
CID 828555

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-methyl-3-phenyl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 5-amino-N-methyl-3-phenyl-1,2,4-triazole-1-carbothioamide (CID 10752113) is 5-amino-N-methyl-3-phenyl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 5-amino-N-methyl-3-phenyl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 5-amino-N-methyl-3-phenyl-1,2,4-triazole-1-carbothioamide is CNC(=S)n1nc(-c2ccccc2)nc1N.
What is the InChIKey of 5-amino-N-methyl-3-phenyl-1,2,4-triazole-1-carbothioamide?
The InChIKey is LGVFBBJHCFQMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5S/c1-12-10(16)15-9(11)13-8(14-15)7-5-3-2-4-6-7/h2-6H,1H3,(H,12,16)(H2,11,13,14).
What are the key properties of 5-amino-N-methyl-3-phenyl-1,2,4-triazole-1-carbothioamide?
5-amino-N-methyl-3-phenyl-1,2,4-triazole-1-carbothioamide has a molecular weight of 233.30 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-methyl-3-phenyl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 10752113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).