1-[(3E)-4-bromo-3,4-dichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]-1,2,4-triazole

C8H4BrCl2N7O2 — CID 134922227

IUPAC1-[(3E)-4-bromo-3,4-dichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]-1,2,4-triazole
SMILESO=[N+]([O-])C(=C(n1cncn1)n1cncn1)/C(Cl)=C(/Cl)Br
InChIInChI=1S/C8H4BrCl2N7O2/c9-7(11)5(10)6(18(19)20)8(16-3-12-1-14-16)17-4-13-2-15-17/h1-4H/b7-5-
InChIKeyXZYKZPCTECEFPA-ALCCZGGFSA-N
MW380.98 g/mol
LogP1.68
Rot. Bonds4

About 1-[(3E)-4-bromo-3,4-dichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]-1,2,4-triazole

1-[(3E)-4-bromo-3,4-dichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]-1,2,4-triazole (PubChem CID 134922227) has the molecular formula C8H4BrCl2N7O2 and a molecular weight of 380.98 g/mol. Its IUPAC name is 1-[(3E)-4-bromo-3,4-dichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3E)-4-bromo-3,4-dichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]-1,2,4-triazole
PubChem CID134922227
Molecular FormulaC8H4BrCl2N7O2
Molecular Weight380.98 g/mol
Exact Mass378.90
IUPAC Name1-[(3E)-4-bromo-3,4-dichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]-1,2,4-triazole
SMILESO=[N+]([O-])C(=C(n1cncn1)n1cncn1)/C(Cl)=C(/Cl)Br
InChIInChI=1S/C8H4BrCl2N7O2/c9-7(11)5(10)6(18(19)20)8(16-3-12-1-14-16)17-4-13-2-15-17/h1-4H/b7-5-
InChIKeyXZYKZPCTECEFPA-ALCCZGGFSA-N
XLogP1.68
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.98
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-4-bromo-3,4-dichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]-1,2,4-triazole?
The IUPAC name of 1-[(3E)-4-bromo-3,4-dichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]-1,2,4-triazole (CID 134922227) is 1-[(3E)-4-bromo-3,4-dichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(3E)-4-bromo-3,4-dichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]-1,2,4-triazole?
The canonical SMILES for 1-[(3E)-4-bromo-3,4-dichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]-1,2,4-triazole is O=[N+]([O-])C(=C(n1cncn1)n1cncn1)/C(Cl)=C(/Cl)Br.
What is the InChIKey of 1-[(3E)-4-bromo-3,4-dichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]-1,2,4-triazole?
The InChIKey is XZYKZPCTECEFPA-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H4BrCl2N7O2/c9-7(11)5(10)6(18(19)20)8(16-3-12-1-14-16)17-4-13-2-15-17/h1-4H/b7-5-.
What are the key properties of 1-[(3E)-4-bromo-3,4-dichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]-1,2,4-triazole?
1-[(3E)-4-bromo-3,4-dichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]-1,2,4-triazole has a molecular weight of 380.98 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-4-bromo-3,4-dichloro-2-nitro-1-(1,2,4-triazol-1-yl)buta-1,3-dienyl]-1,2,4-triazole is sourced from PubChem (CID 134922227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).