5-amino-N-butyl-1,2,4-triazole-1-carbothioamide

C7H13N5S — CID 10845693

IUPAC5-amino-N-butyl-1,2,4-triazole-1-carbothioamide
SMILESCCCCNC(=S)n1ncnc1N
InChIInChI=1S/C7H13N5S/c1-2-3-4-9-7(13)12-6(8)10-5-11-12/h5H,2-4H2,1H3,(H,9,13)(H2,8,10,11)
InChIKeyVEJWXVIZPUXTRS-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.38
Rot. Bonds3

About 5-amino-N-butyl-1,2,4-triazole-1-carbothioamide

5-amino-N-butyl-1,2,4-triazole-1-carbothioamide (PubChem CID 10845693) has the molecular formula C7H13N5S and a molecular weight of 199.28 g/mol. Its IUPAC name is 5-amino-N-butyl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-N-butyl-1,2,4-triazole-1-carbothioamide
PubChem CID10845693
Molecular FormulaC7H13N5S
Molecular Weight199.28 g/mol
Exact Mass199.09
IUPAC Name5-amino-N-butyl-1,2,4-triazole-1-carbothioamide
SMILESCCCCNC(=S)n1ncnc1N
InChIInChI=1S/C7H13N5S/c1-2-3-4-9-7(13)12-6(8)10-5-11-12/h5H,2-4H2,1H3,(H,9,13)(H2,8,10,11)
InChIKeyVEJWXVIZPUXTRS-UHFFFAOYSA-N
XLogP0.38
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.38
H-Bond Donors ≤ 52
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 5-amino-N-butyl-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

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-butyl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 5-amino-N-butyl-1,2,4-triazole-1-carbothioamide (CID 10845693) is 5-amino-N-butyl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 5-amino-N-butyl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 5-amino-N-butyl-1,2,4-triazole-1-carbothioamide is CCCCNC(=S)n1ncnc1N.
What is the InChIKey of 5-amino-N-butyl-1,2,4-triazole-1-carbothioamide?
The InChIKey is VEJWXVIZPUXTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5S/c1-2-3-4-9-7(13)12-6(8)10-5-11-12/h5H,2-4H2,1H3,(H,9,13)(H2,8,10,11).
What are the key properties of 5-amino-N-butyl-1,2,4-triazole-1-carbothioamide?
5-amino-N-butyl-1,2,4-triazole-1-carbothioamide has a molecular weight of 199.28 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-butyl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 10845693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).