1-[(2Z,4Z)-hepta-2,4-dienyl]-1,2,4-triazole

C9H13N3 — CID 126590348

IUPAC1-[(2Z,4Z)-hepta-2,4-dienyl]-1,2,4-triazole
SMILESCC/C=C\C=C/Cn1cncn1
InChIInChI=1S/C9H13N3/c1-2-3-4-5-6-7-12-9-10-8-11-12/h3-6,8-9H,2,7H2,1H3/b4-3-,6-5-
InChIKeyCFJDCSZWAGKUGP-OUPQRBNQSA-N
MW163.22 g/mol
LogP1.80
Rot. Bonds4

About 1-[(2Z,4Z)-hepta-2,4-dienyl]-1,2,4-triazole

1-[(2Z,4Z)-hepta-2,4-dienyl]-1,2,4-triazole (PubChem CID 126590348) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-[(2Z,4Z)-hepta-2,4-dienyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(2Z,4Z)-hepta-2,4-dienyl]-1,2,4-triazole
PubChem CID126590348
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name1-[(2Z,4Z)-hepta-2,4-dienyl]-1,2,4-triazole
SMILESCC/C=C\C=C/Cn1cncn1
InChIInChI=1S/C9H13N3/c1-2-3-4-5-6-7-12-9-10-8-11-12/h3-6,8-9H,2,7H2,1H3/b4-3-,6-5-
InChIKeyCFJDCSZWAGKUGP-OUPQRBNQSA-N
XLogP1.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.80
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 1-[(2Z,4Z)-hepta-2,4-dienyl]-1,2,4-triazole?
The IUPAC name of 1-[(2Z,4Z)-hepta-2,4-dienyl]-1,2,4-triazole (CID 126590348) is 1-[(2Z,4Z)-hepta-2,4-dienyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(2Z,4Z)-hepta-2,4-dienyl]-1,2,4-triazole?
The canonical SMILES for 1-[(2Z,4Z)-hepta-2,4-dienyl]-1,2,4-triazole is CC/C=C\C=C/Cn1cncn1.
What is the InChIKey of 1-[(2Z,4Z)-hepta-2,4-dienyl]-1,2,4-triazole?
The InChIKey is CFJDCSZWAGKUGP-OUPQRBNQSA-N. The full InChI is InChI=1S/C9H13N3/c1-2-3-4-5-6-7-12-9-10-8-11-12/h3-6,8-9H,2,7H2,1H3/b4-3-,6-5-.
What are the key properties of 1-[(2Z,4Z)-hepta-2,4-dienyl]-1,2,4-triazole?
1-[(2Z,4Z)-hepta-2,4-dienyl]-1,2,4-triazole has a molecular weight of 163.22 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,4Z)-hepta-2,4-dienyl]-1,2,4-triazole is sourced from PubChem (CID 126590348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).