3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione

C7H11N7S — CID 80686439

IUPAC3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCn1cnc(CCn2c(N)n[nH]c2=S)n1
InChIInChI=1S/C7H11N7S/c1-13-4-9-5(12-13)2-3-14-6(8)10-11-7(14)15/h4H,2-3H2,1H3,(H2,8,10)(H,11,15)
InChIKeyBQIHLXDBJKTDOJ-UHFFFAOYSA-N
MW225.28 g/mol
LogP-0.11
Rot. Bonds3

About 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione

3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 80686439) has the molecular formula C7H11N7S and a molecular weight of 225.28 g/mol. Its IUPAC name is 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID80686439
Molecular FormulaC7H11N7S
Molecular Weight225.28 g/mol
Exact Mass225.08
IUPAC Name3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCn1cnc(CCn2c(N)n[nH]c2=S)n1
InChIInChI=1S/C7H11N7S/c1-13-4-9-5(12-13)2-3-14-6(8)10-11-7(14)15/h4H,2-3H2,1H3,(H2,8,10)(H,11,15)
InChIKeyBQIHLXDBJKTDOJ-UHFFFAOYSA-N
XLogP-0.11
TPSA90.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-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 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione (CID 80686439) is 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione is Cn1cnc(CCn2c(N)n[nH]c2=S)n1.
What is the InChIKey of 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BQIHLXDBJKTDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N7S/c1-13-4-9-5(12-13)2-3-14-6(8)10-11-7(14)15/h4H,2-3H2,1H3,(H2,8,10)(H,11,15).
What are the key properties of 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione?
3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 225.28 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 80686439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).