4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole

C10H11N3 — CID 145001230

IUPAC4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole
SMILESC=C/C=C\C=C(/C=C)n1cnnc1
InChIInChI=1S/C10H11N3/c1-3-5-6-7-10(4-2)13-8-11-12-9-13/h3-9H,1-2H2/b6-5-,10-7+
InChIKeyFFWCIMCZPMETPS-ZZWPSLBBSA-N
MW173.22 g/mol
LogP2.05
Rot. Bonds4

About 4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole

4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole (PubChem CID 145001230) has the molecular formula C10H11N3 and a molecular weight of 173.22 g/mol. Its IUPAC name is 4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole
PubChem CID145001230
Molecular FormulaC10H11N3
Molecular Weight173.22 g/mol
Exact Mass173.10
IUPAC Name4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole
SMILESC=C/C=C\C=C(/C=C)n1cnnc1
InChIInChI=1S/C10H11N3/c1-3-5-6-7-10(4-2)13-8-11-12-9-13/h3-9H,1-2H2/b6-5-,10-7+
InChIKeyFFWCIMCZPMETPS-ZZWPSLBBSA-N
XLogP2.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 52.05
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-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole?
The IUPAC name of 4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole (CID 145001230) is 4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole.
What is the SMILES notation for 4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole?
The canonical SMILES for 4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole is C=C/C=C\C=C(/C=C)n1cnnc1.
What is the InChIKey of 4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole?
The InChIKey is FFWCIMCZPMETPS-ZZWPSLBBSA-N. The full InChI is InChI=1S/C10H11N3/c1-3-5-6-7-10(4-2)13-8-11-12-9-13/h3-9H,1-2H2/b6-5-,10-7+.
What are the key properties of 4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole?
4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole has a molecular weight of 173.22 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1,2,4-triazole is sourced from PubChem (CID 145001230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).