4-ethenyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(Z)-prop-1-enyl]triazole

C13H15N3 — CID 129046086

IUPAC4-ethenyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(Z)-prop-1-enyl]triazole
SMILESC=C/C=C(\C=C)n1nc(C=C)c(/C=C\C)n1
InChIInChI=1S/C13H15N3/c1-5-9-11(7-3)16-14-12(8-4)13(15-16)10-6-2/h5-10H,1,3-4H2,2H3/b10-6-,11-9+
InChIKeyNVHBIWVSSVELHF-BZLPTDEHSA-N
MW213.28 g/mol
LogP3.17
Rot. Bonds5

About 4-ethenyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(Z)-prop-1-enyl]triazole

4-ethenyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(Z)-prop-1-enyl]triazole (PubChem CID 129046086) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-ethenyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(Z)-prop-1-enyl]triazole.

Molecular Properties

Compound Name4-ethenyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(Z)-prop-1-enyl]triazole
PubChem CID129046086
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name4-ethenyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(Z)-prop-1-enyl]triazole
SMILESC=C/C=C(\C=C)n1nc(C=C)c(/C=C\C)n1
InChIInChI=1S/C13H15N3/c1-5-9-11(7-3)16-14-12(8-4)13(15-16)10-6-2/h5-10H,1,3-4H2,2H3/b10-6-,11-9+
InChIKeyNVHBIWVSSVELHF-BZLPTDEHSA-N
XLogP3.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.17
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-ethenyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(Z)-prop-1-enyl]triazole?
The IUPAC name of 4-ethenyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(Z)-prop-1-enyl]triazole (CID 129046086) is 4-ethenyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(Z)-prop-1-enyl]triazole.
What is the SMILES notation for 4-ethenyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(Z)-prop-1-enyl]triazole?
The canonical SMILES for 4-ethenyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(Z)-prop-1-enyl]triazole is C=C/C=C(\C=C)n1nc(C=C)c(/C=C\C)n1.
What is the InChIKey of 4-ethenyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(Z)-prop-1-enyl]triazole?
The InChIKey is NVHBIWVSSVELHF-BZLPTDEHSA-N. The full InChI is InChI=1S/C13H15N3/c1-5-9-11(7-3)16-14-12(8-4)13(15-16)10-6-2/h5-10H,1,3-4H2,2H3/b10-6-,11-9+.
What are the key properties of 4-ethenyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(Z)-prop-1-enyl]triazole?
4-ethenyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(Z)-prop-1-enyl]triazole has a molecular weight of 213.28 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(Z)-prop-1-enyl]triazole is sourced from PubChem (CID 129046086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).