4-amino-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione

C7H10N6S — CID 686806

IUPAC4-amino-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)n(-c2n[nH]c(=S)n2N)n1
InChIInChI=1S/C7H10N6S/c1-4-3-5(2)13(11-4)6-9-10-7(14)12(6)8/h3H,8H2,1-2H3,(H,10,14)
InChIKeyASFSLPHUVSWMJK-UHFFFAOYSA-N
MW210.27 g/mol
LogP0.46
Rot. Bonds1

About 4-amino-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione

4-amino-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 686806) has the molecular formula C7H10N6S and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-amino-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID686806
Molecular FormulaC7H10N6S
Molecular Weight210.27 g/mol
Exact Mass210.07
IUPAC Name4-amino-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)n(-c2n[nH]c(=S)n2N)n1
InChIInChI=1S/C7H10N6S/c1-4-3-5(2)13(11-4)6-9-10-7(14)12(6)8/h3H,8H2,1-2H3,(H,10,14)
InChIKeyASFSLPHUVSWMJK-UHFFFAOYSA-N
XLogP0.46
TPSA77.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione 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 4-amino-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione (CID 686806) is 4-amino-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione is Cc1cc(C)n(-c2n[nH]c(=S)n2N)n1.
What is the InChIKey of 4-amino-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ASFSLPHUVSWMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N6S/c1-4-3-5(2)13(11-4)6-9-10-7(14)12(6)8/h3H,8H2,1-2H3,(H,10,14).
What are the key properties of 4-amino-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 210.27 g/mol, XLogP of 0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 686806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).