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

C7H14N4S — CID 13285616

IUPAC3-amino-4-pentyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCn1c(N)n[nH]c1=S
InChIInChI=1S/C7H14N4S/c1-2-3-4-5-11-6(8)9-10-7(11)12/h2-5H2,1H3,(H2,8,9)(H,10,12)
InChIKeyBHUCISQVHIQKNC-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.71
Rot. Bonds4

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

3-amino-4-pentyl-1H-1,2,4-triazole-5-thione (PubChem CID 13285616) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is 3-amino-4-pentyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-pentyl-1H-1,2,4-triazole-5-thione
PubChem CID13285616
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Name3-amino-4-pentyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCn1c(N)n[nH]c1=S
InChIInChI=1S/C7H14N4S/c1-2-3-4-5-11-6(8)9-10-7(11)12/h2-5H2,1H3,(H2,8,9)(H,10,12)
InChIKeyBHUCISQVHIQKNC-UHFFFAOYSA-N
XLogP1.71
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-4-pentyl-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-pentyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-pentyl-1H-1,2,4-triazole-5-thione (CID 13285616) is 3-amino-4-pentyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-pentyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-pentyl-1H-1,2,4-triazole-5-thione is CCCCCn1c(N)n[nH]c1=S.
What is the InChIKey of 3-amino-4-pentyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BHUCISQVHIQKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c1-2-3-4-5-11-6(8)9-10-7(11)12/h2-5H2,1H3,(H2,8,9)(H,10,12).
What are the key properties of 3-amino-4-pentyl-1H-1,2,4-triazole-5-thione?
3-amino-4-pentyl-1H-1,2,4-triazole-5-thione has a molecular weight of 186.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-pentyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 13285616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).