1-pentyl-N-phenyl-5-prop-2-enyl-1,2,4-triazol-3-amine

C16H22N4 — CID 68641608

IUPAC1-pentyl-N-phenyl-5-prop-2-enyl-1,2,4-triazol-3-amine
SMILESC=CCc1nc(Nc2ccccc2)nn1CCCCC
InChIInChI=1S/C16H22N4/c1-3-5-9-13-20-15(10-4-2)18-16(19-20)17-14-11-7-6-8-12-14/h4,6-8,11-12H,2-3,5,9-10,13H2,1H3,(H,17,19)
InChIKeyJPJBXPMBGDHCHJ-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.94
Rot. Bonds8

About 1-pentyl-N-phenyl-5-prop-2-enyl-1,2,4-triazol-3-amine

1-pentyl-N-phenyl-5-prop-2-enyl-1,2,4-triazol-3-amine (PubChem CID 68641608) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-pentyl-N-phenyl-5-prop-2-enyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-pentyl-N-phenyl-5-prop-2-enyl-1,2,4-triazol-3-amine
PubChem CID68641608
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name1-pentyl-N-phenyl-5-prop-2-enyl-1,2,4-triazol-3-amine
SMILESC=CCc1nc(Nc2ccccc2)nn1CCCCC
InChIInChI=1S/C16H22N4/c1-3-5-9-13-20-15(10-4-2)18-16(19-20)17-14-11-7-6-8-12-14/h4,6-8,11-12H,2-3,5,9-10,13H2,1H3,(H,17,19)
InChIKeyJPJBXPMBGDHCHJ-UHFFFAOYSA-N
XLogP3.94
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-pentyl-N-phenyl-5-prop-2-enyl-1,2,4-triazol-3-amine 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 1-pentyl-N-phenyl-5-prop-2-enyl-1,2,4-triazol-3-amine?
The IUPAC name of 1-pentyl-N-phenyl-5-prop-2-enyl-1,2,4-triazol-3-amine (CID 68641608) is 1-pentyl-N-phenyl-5-prop-2-enyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-pentyl-N-phenyl-5-prop-2-enyl-1,2,4-triazol-3-amine?
The canonical SMILES for 1-pentyl-N-phenyl-5-prop-2-enyl-1,2,4-triazol-3-amine is C=CCc1nc(Nc2ccccc2)nn1CCCCC.
What is the InChIKey of 1-pentyl-N-phenyl-5-prop-2-enyl-1,2,4-triazol-3-amine?
The InChIKey is JPJBXPMBGDHCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-3-5-9-13-20-15(10-4-2)18-16(19-20)17-14-11-7-6-8-12-14/h4,6-8,11-12H,2-3,5,9-10,13H2,1H3,(H,17,19).
What are the key properties of 1-pentyl-N-phenyl-5-prop-2-enyl-1,2,4-triazol-3-amine?
1-pentyl-N-phenyl-5-prop-2-enyl-1,2,4-triazol-3-amine has a molecular weight of 270.38 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-N-phenyl-5-prop-2-enyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 68641608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).