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

C6H12N4OS — CID 79191820

IUPAC4-amino-3-(4-hydroxybutyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(CCCCO)n[nH]c1=S
InChIInChI=1S/C6H12N4OS/c7-10-5(3-1-2-4-11)8-9-6(10)12/h11H,1-4,7H2,(H,9,12)
InChIKeyNQMPQRLBJRLEAL-UHFFFAOYSA-N
MW188.26 g/mol
LogP-0.03
Rot. Bonds4

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

4-amino-3-(4-hydroxybutyl)-1H-1,2,4-triazole-5-thione (PubChem CID 79191820) has the molecular formula C6H12N4OS and a molecular weight of 188.26 g/mol. Its IUPAC name is 4-amino-3-(4-hydroxybutyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(4-hydroxybutyl)-1H-1,2,4-triazole-5-thione
PubChem CID79191820
Molecular FormulaC6H12N4OS
Molecular Weight188.26 g/mol
Exact Mass188.07
IUPAC Name4-amino-3-(4-hydroxybutyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(CCCCO)n[nH]c1=S
InChIInChI=1S/C6H12N4OS/c7-10-5(3-1-2-4-11)8-9-6(10)12/h11H,1-4,7H2,(H,9,12)
InChIKeyNQMPQRLBJRLEAL-UHFFFAOYSA-N
XLogP-0.03
TPSA79.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.26
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-3-(4-hydroxybutyl)-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-(4-hydroxybutyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(4-hydroxybutyl)-1H-1,2,4-triazole-5-thione (CID 79191820) is 4-amino-3-(4-hydroxybutyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(4-hydroxybutyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(4-hydroxybutyl)-1H-1,2,4-triazole-5-thione is Nn1c(CCCCO)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(4-hydroxybutyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NQMPQRLBJRLEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4OS/c7-10-5(3-1-2-4-11)8-9-6(10)12/h11H,1-4,7H2,(H,9,12).
What are the key properties of 4-amino-3-(4-hydroxybutyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(4-hydroxybutyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 188.26 g/mol, XLogP of -0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-hydroxybutyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 79191820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).