6-bromo-N-(2H-tetrazol-5-ylmethyl)-2H-benzotriazole-4-carboxamide

C9H7BrN8O — CID 166180087

IUPAC6-bromo-N-(2H-tetrazol-5-ylmethyl)-2H-benzotriazole-4-carboxamide
SMILESO=C(NCc1nn[nH]n1)c1cc(Br)cc2n[nH]nc12
InChIInChI=1S/C9H7BrN8O/c10-4-1-5(8-6(2-4)12-16-15-8)9(19)11-3-7-13-17-18-14-7/h1-2H,3H2,(H,11,19)(H,12,15,16)(H,13,14,17,18)
InChIKeyYRAFQHLCNRUTFL-UHFFFAOYSA-N
MW323.11 g/mol
LogP0.16
Rot. Bonds3

About 6-bromo-N-(2H-tetrazol-5-ylmethyl)-2H-benzotriazole-4-carboxamide

6-bromo-N-(2H-tetrazol-5-ylmethyl)-2H-benzotriazole-4-carboxamide (PubChem CID 166180087) has the molecular formula C9H7BrN8O and a molecular weight of 323.11 g/mol. Its IUPAC name is 6-bromo-N-(2H-tetrazol-5-ylmethyl)-2H-benzotriazole-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(2H-tetrazol-5-ylmethyl)-2H-benzotriazole-4-carboxamide
PubChem CID166180087
Molecular FormulaC9H7BrN8O
Molecular Weight323.11 g/mol
Exact Mass321.99
IUPAC Name6-bromo-N-(2H-tetrazol-5-ylmethyl)-2H-benzotriazole-4-carboxamide
SMILESO=C(NCc1nn[nH]n1)c1cc(Br)cc2n[nH]nc12
InChIInChI=1S/C9H7BrN8O/c10-4-1-5(8-6(2-4)12-16-15-8)9(19)11-3-7-13-17-18-14-7/h1-2H,3H2,(H,11,19)(H,12,15,16)(H,13,14,17,18)
InChIKeyYRAFQHLCNRUTFL-UHFFFAOYSA-N
XLogP0.16
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.11
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-bromo-N-[4-(2H-tetrazol-5-ylmethyl)phenyl]-2H-benzotriazole-4-carboxamide
CID 167842570
6-bromo-N-(2-sulfamoylethyl)-2H-benzotriazole-4-carboxamide
CID 166184919
2-bromo-3-methyl-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 103854330
6-bromo-N-[2-(1,2-oxazol-4-yl)ethyl]-2H-benzotriazole-4-carboxamide
CID 166355458
2,4,6-trifluoro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 65100923
1-N'-[[4-[[(6-bromo-2H-benzotriazole-4-carbonyl)amino]methyl]-3-fluorophenyl]methyl]cyclopropane-1,1-dicarboxamide
CID 167975840
5-methyl-N-(2H-tetrazol-5-ylmethyl)-1H-pyrazole-4-carboxamide
CID 63934294
4-bromo-3-methyl-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 112705937
4-fluoro-2-methyl-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 112702660
N-(2H-tetrazol-5-ylmethyl)benzamide
CID 23176761
2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid
CID 115296846
2,5-difluoro-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 107121999

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(2H-tetrazol-5-ylmethyl)-2H-benzotriazole-4-carboxamide?
The IUPAC name of 6-bromo-N-(2H-tetrazol-5-ylmethyl)-2H-benzotriazole-4-carboxamide (CID 166180087) is 6-bromo-N-(2H-tetrazol-5-ylmethyl)-2H-benzotriazole-4-carboxamide.
What is the SMILES notation for 6-bromo-N-(2H-tetrazol-5-ylmethyl)-2H-benzotriazole-4-carboxamide?
The canonical SMILES for 6-bromo-N-(2H-tetrazol-5-ylmethyl)-2H-benzotriazole-4-carboxamide is O=C(NCc1nn[nH]n1)c1cc(Br)cc2n[nH]nc12.
What is the InChIKey of 6-bromo-N-(2H-tetrazol-5-ylmethyl)-2H-benzotriazole-4-carboxamide?
The InChIKey is YRAFQHLCNRUTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN8O/c10-4-1-5(8-6(2-4)12-16-15-8)9(19)11-3-7-13-17-18-14-7/h1-2H,3H2,(H,11,19)(H,12,15,16)(H,13,14,17,18).
What are the key properties of 6-bromo-N-(2H-tetrazol-5-ylmethyl)-2H-benzotriazole-4-carboxamide?
6-bromo-N-(2H-tetrazol-5-ylmethyl)-2H-benzotriazole-4-carboxamide has a molecular weight of 323.11 g/mol, XLogP of 0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(2H-tetrazol-5-ylmethyl)-2H-benzotriazole-4-carboxamide is sourced from PubChem (CID 166180087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).