4,5,6,7-tetrabromo-2H-benzotriazole

C6HBr4N3 — CID 1694

IUPAC4,5,6,7-tetrabromo-2H-benzotriazole
SMILESBrc1c(Br)c(Br)c2n[nH]nc2c1Br
InChIInChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)
InChIKeyOMZYUVOATZSGJY-UHFFFAOYSA-N
MW434.71 g/mol
LogP4.01
Rot. Bonds

About 4,5,6,7-tetrabromo-2H-benzotriazole

4,5,6,7-tetrabromo-2H-benzotriazole (PubChem CID 1694) has the molecular formula C6HBr4N3 and a molecular weight of 434.71 g/mol. Its IUPAC name is 4,5,6,7-tetrabromo-2H-benzotriazole.

Molecular Properties

Compound Name4,5,6,7-tetrabromo-2H-benzotriazole
PubChem CID1694
Molecular FormulaC6HBr4N3
Molecular Weight434.71 g/mol
Exact Mass430.69
IUPAC Name4,5,6,7-tetrabromo-2H-benzotriazole
SMILESBrc1c(Br)c(Br)c2n[nH]nc2c1Br
InChIInChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)
InChIKeyOMZYUVOATZSGJY-UHFFFAOYSA-N
XLogP4.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.71
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrabromo-2H-benzotriazole?
The IUPAC name of 4,5,6,7-tetrabromo-2H-benzotriazole (CID 1694) is 4,5,6,7-tetrabromo-2H-benzotriazole.
What is the SMILES notation for 4,5,6,7-tetrabromo-2H-benzotriazole?
The canonical SMILES for 4,5,6,7-tetrabromo-2H-benzotriazole is Brc1c(Br)c(Br)c2n[nH]nc2c1Br.
What is the InChIKey of 4,5,6,7-tetrabromo-2H-benzotriazole?
The InChIKey is OMZYUVOATZSGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13).
What are the key properties of 4,5,6,7-tetrabromo-2H-benzotriazole?
4,5,6,7-tetrabromo-2H-benzotriazole has a molecular weight of 434.71 g/mol, XLogP of 4.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrabromo-2H-benzotriazole is sourced from PubChem (CID 1694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).