3-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-3,5-diamine

C7H12F3N5 — CID 115522981

IUPAC3-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCCCCC(F)(F)F)n[nH]1
InChIInChI=1S/C7H12F3N5/c8-7(9,10)3-1-2-4-12-6-13-5(11)14-15-6/h1-4H2,(H4,11,12,13,14,15)
InChIKeyNGGBNGBGYWCHPQ-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.53
Rot. Bonds5

About 3-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-3,5-diamine

3-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 115522981) has the molecular formula C7H12F3N5 and a molecular weight of 223.20 g/mol. Its IUPAC name is 3-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID115522981
Molecular FormulaC7H12F3N5
Molecular Weight223.20 g/mol
Exact Mass223.10
IUPAC Name3-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCCCCC(F)(F)F)n[nH]1
InChIInChI=1S/C7H12F3N5/c8-7(9,10)3-1-2-4-12-6-13-5(11)14-15-6/h1-4H2,(H4,11,12,13,14,15)
InChIKeyNGGBNGBGYWCHPQ-UHFFFAOYSA-N
XLogP1.53
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-3,5-diamine 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-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-3,5-diamine (CID 115522981) is 3-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCCCCC(F)(F)F)n[nH]1.
What is the InChIKey of 3-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is NGGBNGBGYWCHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N5/c8-7(9,10)3-1-2-4-12-6-13-5(11)14-15-6/h1-4H2,(H4,11,12,13,14,15).
What are the key properties of 3-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 223.20 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 115522981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).