1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid

C16H12BrN3O3 — CID 112707652

IUPAC1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)nnn2-c2ccc(Br)cc2)c1
InChIInChI=1S/C16H12BrN3O3/c1-23-13-4-2-3-10(9-13)15-14(16(21)22)18-19-20(15)12-7-5-11(17)6-8-12/h2-9H,1H3,(H,21,22)
InChIKeyZPIQYPWNPJSCIT-UHFFFAOYSA-N
MW374.19 g/mol
LogP3.40
Rot. Bonds4

About 1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid

1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid (PubChem CID 112707652) has the molecular formula C16H12BrN3O3 and a molecular weight of 374.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
PubChem CID112707652
Molecular FormulaC16H12BrN3O3
Molecular Weight374.19 g/mol
Exact Mass373.01
IUPAC Name1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)nnn2-c2ccc(Br)cc2)c1
InChIInChI=1S/C16H12BrN3O3/c1-23-13-4-2-3-10(9-13)15-14(16(21)22)18-19-20(15)12-7-5-11(17)6-8-12/h2-9H,1H3,(H,21,22)
InChIKeyZPIQYPWNPJSCIT-UHFFFAOYSA-N
XLogP3.40
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-carboxyphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768728
1-(3-fluoro-4-methylphenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56768724
5-(3-aminophenyl)-1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 94940637
5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid
CID 82207563
1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769060
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 82209873
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 102645185
1-(3-bromophenyl)-5-(3-chlorophenyl)triazole-4-carboxylic acid
CID 112707644
5-(3,5-difluorophenyl)-1-(3,5-dimethoxyphenyl)triazole-4-carboxylic acid
CID 56768929
1-(3,5-dimethylphenyl)-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940424

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid (CID 112707652) is 1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid is COc1cccc(-c2c(C(=O)O)nnn2-c2ccc(Br)cc2)c1.
What is the InChIKey of 1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is ZPIQYPWNPJSCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O3/c1-23-13-4-2-3-10(9-13)15-14(16(21)22)18-19-20(15)12-7-5-11(17)6-8-12/h2-9H,1H3,(H,21,22).
What are the key properties of 1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 374.19 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 112707652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).