4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,2,4-triazole

C10H13N3 — CID 146539347

IUPAC4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,2,4-triazole
SMILESC=C/C(=C\C=C(C)C)n1cnnc1
InChIInChI=1S/C10H13N3/c1-4-10(6-5-9(2)3)13-7-11-12-8-13/h4-8H,1H2,2-3H3/b10-6+
InChIKeyQTAFGPSDTGZGTQ-UXBLZVDNSA-N
MW175.23 g/mol
LogP2.27
Rot. Bonds3

About 4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,2,4-triazole

4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,2,4-triazole (PubChem CID 146539347) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,2,4-triazole
PubChem CID146539347
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,2,4-triazole
SMILESC=C/C(=C\C=C(C)C)n1cnnc1
InChIInChI=1S/C10H13N3/c1-4-10(6-5-9(2)3)13-7-11-12-8-13/h4-8H,1H2,2-3H3/b10-6+
InChIKeyQTAFGPSDTGZGTQ-UXBLZVDNSA-N
XLogP2.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.27
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)-6-methylhepta-1,3,5-trien-3-yl]-1,2,4-triazole?
The IUPAC name of 4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,2,4-triazole (CID 146539347) is 4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,2,4-triazole.
What is the SMILES notation for 4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,2,4-triazole?
The canonical SMILES for 4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,2,4-triazole is C=C/C(=C\C=C(C)C)n1cnnc1.
What is the InChIKey of 4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,2,4-triazole?
The InChIKey is QTAFGPSDTGZGTQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C10H13N3/c1-4-10(6-5-9(2)3)13-7-11-12-8-13/h4-8H,1H2,2-3H3/b10-6+.
What are the key properties of 4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,2,4-triazole?
4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,2,4-triazole has a molecular weight of 175.23 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-1,2,4-triazole is sourced from PubChem (CID 146539347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).