1-[(2E,4Z,6Z)-6-ethylocta-2,4,6-trien-3-yl]-1,2,4-triazol-3-amine

C12H18N4 — CID 135233074

IUPAC1-[(2E,4Z,6Z)-6-ethylocta-2,4,6-trien-3-yl]-1,2,4-triazol-3-amine
SMILESC/C=C(\C=C/C(=C\C)n1cnc(N)n1)CC
InChIInChI=1S/C12H18N4/c1-4-10(5-2)7-8-11(6-3)16-9-14-12(13)15-16/h4,6-9H,5H2,1-3H3,(H2,13,15)/b8-7-,10-4-,11-6+
InChIKeyDVXCWUZPVCZDSL-QJNXBRDKSA-N
MW218.30 g/mol
LogP2.63
Rot. Bonds4

About 1-[(2E,4Z,6Z)-6-ethylocta-2,4,6-trien-3-yl]-1,2,4-triazol-3-amine

1-[(2E,4Z,6Z)-6-ethylocta-2,4,6-trien-3-yl]-1,2,4-triazol-3-amine (PubChem CID 135233074) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-[(2E,4Z,6Z)-6-ethylocta-2,4,6-trien-3-yl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-[(2E,4Z,6Z)-6-ethylocta-2,4,6-trien-3-yl]-1,2,4-triazol-3-amine
PubChem CID135233074
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name1-[(2E,4Z,6Z)-6-ethylocta-2,4,6-trien-3-yl]-1,2,4-triazol-3-amine
SMILESC/C=C(\C=C/C(=C\C)n1cnc(N)n1)CC
InChIInChI=1S/C12H18N4/c1-4-10(5-2)7-8-11(6-3)16-9-14-12(13)15-16/h4,6-9H,5H2,1-3H3,(H2,13,15)/b8-7-,10-4-,11-6+
InChIKeyDVXCWUZPVCZDSL-QJNXBRDKSA-N
XLogP2.63
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2E,4Z,6Z)-6-ethylocta-2,4,6-trien-3-yl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-[(2E,4Z,6Z)-6-ethylocta-2,4,6-trien-3-yl]-1,2,4-triazol-3-amine (CID 135233074) is 1-[(2E,4Z,6Z)-6-ethylocta-2,4,6-trien-3-yl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-[(2E,4Z,6Z)-6-ethylocta-2,4,6-trien-3-yl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-[(2E,4Z,6Z)-6-ethylocta-2,4,6-trien-3-yl]-1,2,4-triazol-3-amine is C/C=C(\C=C/C(=C\C)n1cnc(N)n1)CC.
What is the InChIKey of 1-[(2E,4Z,6Z)-6-ethylocta-2,4,6-trien-3-yl]-1,2,4-triazol-3-amine?
The InChIKey is DVXCWUZPVCZDSL-QJNXBRDKSA-N. The full InChI is InChI=1S/C12H18N4/c1-4-10(5-2)7-8-11(6-3)16-9-14-12(13)15-16/h4,6-9H,5H2,1-3H3,(H2,13,15)/b8-7-,10-4-,11-6+.
What are the key properties of 1-[(2E,4Z,6Z)-6-ethylocta-2,4,6-trien-3-yl]-1,2,4-triazol-3-amine?
1-[(2E,4Z,6Z)-6-ethylocta-2,4,6-trien-3-yl]-1,2,4-triazol-3-amine has a molecular weight of 218.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z,6Z)-6-ethylocta-2,4,6-trien-3-yl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 135233074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).