4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4-triazole

C9H11N3 — CID 139437223

IUPAC4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4-triazole
SMILESC=C/C=C\C(=C/C)n1cnnc1
InChIInChI=1S/C9H11N3/c1-3-5-6-9(4-2)12-7-10-11-8-12/h3-8H,1H2,2H3/b6-5-,9-4+
InChIKeyUPLMUGWEBWNZLL-CXBDEZGUSA-N
MW161.21 g/mol
LogP1.88
Rot. Bonds3

About 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4-triazole

4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4-triazole (PubChem CID 139437223) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4-triazole
PubChem CID139437223
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4-triazole
SMILESC=C/C=C\C(=C/C)n1cnnc1
InChIInChI=1S/C9H11N3/c1-3-5-6-9(4-2)12-7-10-11-8-12/h3-8H,1H2,2H3/b6-5-,9-4+
InChIKeyUPLMUGWEBWNZLL-CXBDEZGUSA-N
XLogP1.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4-triazole?
The IUPAC name of 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4-triazole (CID 139437223) is 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4-triazole.
What is the SMILES notation for 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4-triazole?
The canonical SMILES for 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4-triazole is C=C/C=C\C(=C/C)n1cnnc1.
What is the InChIKey of 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4-triazole?
The InChIKey is UPLMUGWEBWNZLL-CXBDEZGUSA-N. The full InChI is InChI=1S/C9H11N3/c1-3-5-6-9(4-2)12-7-10-11-8-12/h3-8H,1H2,2H3/b6-5-,9-4+.
What are the key properties of 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4-triazole?
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4-triazole has a molecular weight of 161.21 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,4-triazole is sourced from PubChem (CID 139437223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).