5-bromo-2H-benzotriazole

C6H4BrN3 — CID 6400965

IUPAC5-bromo-2H-benzotriazole
SMILESBrc1ccc2n[nH]nc2c1
InChIInChI=1S/C6H4BrN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
InChIKeyBQCIJWPKDPZNHD-UHFFFAOYSA-N
MW198.02 g/mol
LogP1.72
Rot. Bonds

About 5-bromo-2H-benzotriazole

5-bromo-2H-benzotriazole (PubChem CID 6400965) has the molecular formula C6H4BrN3 and a molecular weight of 198.02 g/mol. Its IUPAC name is 5-bromo-2H-benzotriazole.

Molecular Properties

Compound Name5-bromo-2H-benzotriazole
PubChem CID6400965
Molecular FormulaC6H4BrN3
Molecular Weight198.02 g/mol
Exact Mass196.96
IUPAC Name5-bromo-2H-benzotriazole
SMILESBrc1ccc2n[nH]nc2c1
InChIInChI=1S/C6H4BrN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
InChIKeyBQCIJWPKDPZNHD-UHFFFAOYSA-N
XLogP1.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.02
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2H-benzotriazole?
The IUPAC name of 5-bromo-2H-benzotriazole (CID 6400965) is 5-bromo-2H-benzotriazole.
What is the SMILES notation for 5-bromo-2H-benzotriazole?
The canonical SMILES for 5-bromo-2H-benzotriazole is Brc1ccc2n[nH]nc2c1.
What is the InChIKey of 5-bromo-2H-benzotriazole?
The InChIKey is BQCIJWPKDPZNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10).
What are the key properties of 5-bromo-2H-benzotriazole?
5-bromo-2H-benzotriazole has a molecular weight of 198.02 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2H-benzotriazole is sourced from PubChem (CID 6400965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).