4-[(3E)-penta-1,3-dien-3-yl]-1,2,4-triazole

C7H9N3 — CID 146539253

IUPAC4-[(3E)-penta-1,3-dien-3-yl]-1,2,4-triazole
SMILESC=C/C(=C\C)n1cnnc1
InChIInChI=1S/C7H9N3/c1-3-7(4-2)10-5-8-9-6-10/h3-6H,1H2,2H3/b7-4+
InChIKeyQHYIRXNXCFTTAE-QPJJXVBHSA-N
MW135.17 g/mol
LogP1.32
Rot. Bonds2

About 4-[(3E)-penta-1,3-dien-3-yl]-1,2,4-triazole

4-[(3E)-penta-1,3-dien-3-yl]-1,2,4-triazole (PubChem CID 146539253) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 4-[(3E)-penta-1,3-dien-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[(3E)-penta-1,3-dien-3-yl]-1,2,4-triazole
PubChem CID146539253
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name4-[(3E)-penta-1,3-dien-3-yl]-1,2,4-triazole
SMILESC=C/C(=C\C)n1cnnc1
InChIInChI=1S/C7H9N3/c1-3-7(4-2)10-5-8-9-6-10/h3-6H,1H2,2H3/b7-4+
InChIKeyQHYIRXNXCFTTAE-QPJJXVBHSA-N
XLogP1.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(3E)-penta-1,3-dien-3-yl]-1,2,4-triazole 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-[(3E)-penta-1,3-dien-3-yl]-1,2,4-triazole?
The IUPAC name of 4-[(3E)-penta-1,3-dien-3-yl]-1,2,4-triazole (CID 146539253) is 4-[(3E)-penta-1,3-dien-3-yl]-1,2,4-triazole.
What is the SMILES notation for 4-[(3E)-penta-1,3-dien-3-yl]-1,2,4-triazole?
The canonical SMILES for 4-[(3E)-penta-1,3-dien-3-yl]-1,2,4-triazole is C=C/C(=C\C)n1cnnc1.
What is the InChIKey of 4-[(3E)-penta-1,3-dien-3-yl]-1,2,4-triazole?
The InChIKey is QHYIRXNXCFTTAE-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H9N3/c1-3-7(4-2)10-5-8-9-6-10/h3-6H,1H2,2H3/b7-4+.
What are the key properties of 4-[(3E)-penta-1,3-dien-3-yl]-1,2,4-triazole?
4-[(3E)-penta-1,3-dien-3-yl]-1,2,4-triazole has a molecular weight of 135.17 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-penta-1,3-dien-3-yl]-1,2,4-triazole is sourced from PubChem (CID 146539253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).