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

C9H10BrN3 — CID 88966694

IUPAC4-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]-1,2,4-triazole
SMILESC=C/C(=C\C(Br)=C/C)n1cnnc1
InChIInChI=1S/C9H10BrN3/c1-3-8(10)5-9(4-2)13-6-11-12-7-13/h3-7H,2H2,1H3/b8-3+,9-5+
InChIKeyPLAASVKGNGKQQA-RWQQVSAMSA-N
MW240.10 g/mol
LogP2.60
Rot. Bonds3

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

4-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]-1,2,4-triazole (PubChem CID 88966694) has the molecular formula C9H10BrN3 and a molecular weight of 240.10 g/mol. Its IUPAC name is 4-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]-1,2,4-triazole
PubChem CID88966694
Molecular FormulaC9H10BrN3
Molecular Weight240.10 g/mol
Exact Mass239.01
IUPAC Name4-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]-1,2,4-triazole
SMILESC=C/C(=C\C(Br)=C/C)n1cnnc1
InChIInChI=1S/C9H10BrN3/c1-3-8(10)5-9(4-2)13-6-11-12-7-13/h3-7H,2H2,1H3/b8-3+,9-5+
InChIKeyPLAASVKGNGKQQA-RWQQVSAMSA-N
XLogP2.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 52.60
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,5E)-5-bromohepta-1,3,5-trien-3-yl]-1,2,4-triazole?
The IUPAC name of 4-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]-1,2,4-triazole (CID 88966694) is 4-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]-1,2,4-triazole.
What is the SMILES notation for 4-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]-1,2,4-triazole?
The canonical SMILES for 4-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]-1,2,4-triazole is C=C/C(=C\C(Br)=C/C)n1cnnc1.
What is the InChIKey of 4-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]-1,2,4-triazole?
The InChIKey is PLAASVKGNGKQQA-RWQQVSAMSA-N. The full InChI is InChI=1S/C9H10BrN3/c1-3-8(10)5-9(4-2)13-6-11-12-7-13/h3-7H,2H2,1H3/b8-3+,9-5+.
What are the key properties of 4-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]-1,2,4-triazole?
4-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]-1,2,4-triazole has a molecular weight of 240.10 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5E)-5-bromohepta-1,3,5-trien-3-yl]-1,2,4-triazole is sourced from PubChem (CID 88966694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).