3-amino-4-butyl-1H-1,2,4-triazole-5-thione

C6H12N4S — CID 3003877

IUPAC3-amino-4-butyl-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(N)n[nH]c1=S
InChIInChI=1S/C6H12N4S/c1-2-3-4-10-5(7)8-9-6(10)11/h2-4H2,1H3,(H2,7,8)(H,9,11)
InChIKeyYVYGAERHPMSKME-UHFFFAOYSA-N
MW172.26 g/mol
LogP1.32
Rot. Bonds3

About 3-amino-4-butyl-1H-1,2,4-triazole-5-thione

3-amino-4-butyl-1H-1,2,4-triazole-5-thione (PubChem CID 3003877) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is 3-amino-4-butyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-butyl-1H-1,2,4-triazole-5-thione
PubChem CID3003877
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Name3-amino-4-butyl-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(N)n[nH]c1=S
InChIInChI=1S/C6H12N4S/c1-2-3-4-10-5(7)8-9-6(10)11/h2-4H2,1H3,(H2,7,8)(H,9,11)
InChIKeyYVYGAERHPMSKME-UHFFFAOYSA-N
XLogP1.32
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.26
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-4-butyl-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-butyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-butyl-1H-1,2,4-triazole-5-thione (CID 3003877) is 3-amino-4-butyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-butyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-butyl-1H-1,2,4-triazole-5-thione is CCCCn1c(N)n[nH]c1=S.
What is the InChIKey of 3-amino-4-butyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YVYGAERHPMSKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4S/c1-2-3-4-10-5(7)8-9-6(10)11/h2-4H2,1H3,(H2,7,8)(H,9,11).
What are the key properties of 3-amino-4-butyl-1H-1,2,4-triazole-5-thione?
3-amino-4-butyl-1H-1,2,4-triazole-5-thione has a molecular weight of 172.26 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-butyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3003877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).