5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-1,2,4-triazole

C9H11N3 — CID 129196346

IUPAC5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-1,2,4-triazole
SMILESC=C/C=C\C=C(/C)c1ncn[nH]1
InChIInChI=1S/C9H11N3/c1-3-4-5-6-8(2)9-10-7-11-12-9/h3-7H,1H2,2H3,(H,10,11,12)/b5-4-,8-6+
InChIKeyXRQYNRSMHDQIQY-GSGSLZOQSA-N
MW161.21 g/mol
LogP1.95
Rot. Bonds3

About 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-1,2,4-triazole

5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-1,2,4-triazole (PubChem CID 129196346) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-1,2,4-triazole
PubChem CID129196346
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-1,2,4-triazole
SMILESC=C/C=C\C=C(/C)c1ncn[nH]1
InChIInChI=1S/C9H11N3/c1-3-4-5-6-8(2)9-10-7-11-12-9/h3-7H,1H2,2H3,(H,10,11,12)/b5-4-,8-6+
InChIKeyXRQYNRSMHDQIQY-GSGSLZOQSA-N
XLogP1.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-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 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-1,2,4-triazole (CID 129196346) is 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-1,2,4-triazole is C=C/C=C\C=C(/C)c1ncn[nH]1.
What is the InChIKey of 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-1,2,4-triazole?
The InChIKey is XRQYNRSMHDQIQY-GSGSLZOQSA-N. The full InChI is InChI=1S/C9H11N3/c1-3-4-5-6-8(2)9-10-7-11-12-9/h3-7H,1H2,2H3,(H,10,11,12)/b5-4-,8-6+.
What are the key properties of 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-1,2,4-triazole?
5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-1,2,4-triazole has a molecular weight of 161.21 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 129196346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).