1-hepta-2,4-dien-3-yl-1,2,4-triazole

C9H13N3 — CID 123947835

IUPAC1-hepta-2,4-dien-3-yl-1,2,4-triazole
SMILESCC=C(C=CCC)n1cncn1
InChIInChI=1S/C9H13N3/c1-3-5-6-9(4-2)12-8-10-7-11-12/h4-8H,3H2,1-2H3
InChIKeyPTFUJUMZITUXSU-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.11
Rot. Bonds3

About 1-hepta-2,4-dien-3-yl-1,2,4-triazole

1-hepta-2,4-dien-3-yl-1,2,4-triazole (PubChem CID 123947835) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-hepta-2,4-dien-3-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-hepta-2,4-dien-3-yl-1,2,4-triazole
PubChem CID123947835
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name1-hepta-2,4-dien-3-yl-1,2,4-triazole
SMILESCC=C(C=CCC)n1cncn1
InChIInChI=1S/C9H13N3/c1-3-5-6-9(4-2)12-8-10-7-11-12/h4-8H,3H2,1-2H3
InChIKeyPTFUJUMZITUXSU-UHFFFAOYSA-N
XLogP2.11
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.11
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

1-(1,3-Difluorocyclohexa-2,4-dien-1-yl)-1,2,4-triazole
CID 140969739
1-[(2E,4Z)-4-ethyl-6-fluorohepta-2,4,6-trien-3-yl]-1,2,4-triazole
CID 153554111
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
4-Hepta-1,3,5-trien-4-yl-1,2,4-triazole
CID 123402685
1-Pent-3-en-2-yl-1,2,4-triazole
CID 123592496
1-Penta-1,3-dien-3-yl-1,2,4-triazole
CID 123631771
1-(5-Methylhexa-2,4-dien-2-yl)-1,2,4-triazole
CID 123897256
1-[(2Z,4Z)-hepta-2,4-dienyl]-1,2,4-triazole
CID 126590348
4-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
CID 130436682
(4E,5E)-4,5-bis(prop-2-enylidene)-6-(1,2,4-triazol-1-yl)pyrimidine
CID 132097808

Frequently Asked Questions

What is the IUPAC name of 1-hepta-2,4-dien-3-yl-1,2,4-triazole?
The IUPAC name of 1-hepta-2,4-dien-3-yl-1,2,4-triazole (CID 123947835) is 1-hepta-2,4-dien-3-yl-1,2,4-triazole.
What is the SMILES notation for 1-hepta-2,4-dien-3-yl-1,2,4-triazole?
The canonical SMILES for 1-hepta-2,4-dien-3-yl-1,2,4-triazole is CC=C(C=CCC)n1cncn1.
What is the InChIKey of 1-hepta-2,4-dien-3-yl-1,2,4-triazole?
The InChIKey is PTFUJUMZITUXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-3-5-6-9(4-2)12-8-10-7-11-12/h4-8H,3H2,1-2H3.
What are the key properties of 1-hepta-2,4-dien-3-yl-1,2,4-triazole?
1-hepta-2,4-dien-3-yl-1,2,4-triazole has a molecular weight of 163.22 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hepta-2,4-dien-3-yl-1,2,4-triazole is sourced from PubChem (CID 123947835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).