1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole

C9H11N3 — CID 143413662

IUPAC1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole
SMILESC=C/C=C(\C=C/C)n1cncn1
InChIInChI=1S/C9H11N3/c1-3-5-9(6-4-2)12-8-10-7-11-12/h3-8H,1H2,2H3/b6-4-,9-5+
InChIKeyGJEOOALFKKJYPV-QUNSIMLLSA-N
MW161.21 g/mol
LogP1.88
Rot. Bonds3

About 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole

1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole (PubChem CID 143413662) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole
PubChem CID143413662
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole
SMILESC=C/C=C(\C=C/C)n1cncn1
InChIInChI=1S/C9H11N3/c1-3-5-9(6-4-2)12-8-10-7-11-12/h3-8H,1H2,2H3/b6-4-,9-5+
InChIKeyGJEOOALFKKJYPV-QUNSIMLLSA-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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Related Compounds

N-isopropenyl-1,2,4-tri-azole
CID 21593524
1-[(E)-but-2-enyl]-1,2,4-triazole
CID 12591949
4,4-diethyl-5-methyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium
CID 19365435
Lithium 5-methyl-1-phenyl-1,2,4-triazole
CID 58162954
N,N,5-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-amine
CID 66716527
1-(2-Buten-1-yl)-1H-1,2,4-triazole
CID 78951339
4-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]-1,2,4-triazole
CID 88966694
1-But-2-en-2-yl-1,2,4-triazole
CID 91340309
1-[(3Z,5Z)-7-chloro-3-methylhepta-1,3,5-trien-2-yl]-1,2,4-triazole
CID 118349332
1-Penta-2,4-dien-2-yl-1,2,4-triazole
CID 123196107
3-Methyl-1-penta-1,3-dien-2-yl-1,2,4-triazole
CID 123366769
4-Hepta-1,3,5-trien-4-yl-1,2,4-triazole
CID 123402685

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole?
The IUPAC name of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole (CID 143413662) is 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole.
What is the SMILES notation for 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole?
The canonical SMILES for 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole is C=C/C=C(\C=C/C)n1cncn1.
What is the InChIKey of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole?
The InChIKey is GJEOOALFKKJYPV-QUNSIMLLSA-N. The full InChI is InChI=1S/C9H11N3/c1-3-5-9(6-4-2)12-8-10-7-11-12/h3-8H,1H2,2H3/b6-4-,9-5+.
What are the key properties of 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole?
1-[(3E,5Z)-hepta-1,3,5-trien-4-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 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,2,4-triazole is sourced from PubChem (CID 143413662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).