1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid

C14H10BrN3O2 — CID 107584130

IUPAC1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid
SMILESCc1cc(Br)cc(-n2nnc3cc(C(=O)O)ccc32)c1
InChIInChI=1S/C14H10BrN3O2/c1-8-4-10(15)7-11(5-8)18-13-3-2-9(14(19)20)6-12(13)16-17-18/h2-7H,1H3,(H,19,20)
InChIKeySOOFGVWDTTUHIH-UHFFFAOYSA-N
MW332.16 g/mol
LogP3.19
Rot. Bonds2

About 1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid

1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid (PubChem CID 107584130) has the molecular formula C14H10BrN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid
PubChem CID107584130
Molecular FormulaC14H10BrN3O2
Molecular Weight332.16 g/mol
Exact Mass331.00
IUPAC Name1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid
SMILESCc1cc(Br)cc(-n2nnc3cc(C(=O)O)ccc32)c1
InChIInChI=1S/C14H10BrN3O2/c1-8-4-10(15)7-11(5-8)18-13-3-2-9(14(19)20)6-12(13)16-17-18/h2-7H,1H3,(H,19,20)
InChIKeySOOFGVWDTTUHIH-UHFFFAOYSA-N
XLogP3.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-fluoro-5-methylphenyl)benzotriazole-5-carboxylic acid
CID 82784700
1-(2,5-dibromophenyl)benzotriazole-5-carboxylic acid
CID 63527676
3-(3-bromo-5-methylphenyl)benzotriazole-4-carboxylic acid
CID 107584129
1-(3-bromo-2-methylphenyl)benzotriazole-5-carboxylic acid
CID 107636448
1-(3-bromo-5-methylphenyl)-5-methyltriazole-4-carboxylic acid
CID 107584184
3-(3-bromo-5-methylphenyl)benzimidazole-5-carboxylic acid
CID 107576704
1-(3-methoxyphenyl)benzotriazole-5-carboxylic acid
CID 29077186
1-(2-fluoro-4-methylphenyl)benzotriazole-5-carboxylic acid
CID 29077192
1-(5-bromo-4-fluoro-2-methylphenyl)benzotriazole-5-carboxylic acid
CID 107592835
1-(4-methylphenyl)benzotriazole-5-carboxamide
CID 100957312
1-(4-bromo-2,3-dichlorophenyl)benzotriazole-5-carboxylic acid
CID 107791128
1-(2-bromo-6-fluorophenyl)benzotriazole-5-carboxylic acid
CID 107600858

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid (CID 107584130) is 1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid is Cc1cc(Br)cc(-n2nnc3cc(C(=O)O)ccc32)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid?
The InChIKey is SOOFGVWDTTUHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2/c1-8-4-10(15)7-11(5-8)18-13-3-2-9(14(19)20)6-12(13)16-17-18/h2-7H,1H3,(H,19,20).
What are the key properties of 1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid?
1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid has a molecular weight of 332.16 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylphenyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 107584130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).