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

C17H14BrN3O3 — CID 56769060

IUPAC1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)nnn2Cc2cccc(Br)c2)c1
InChIInChI=1S/C17H14BrN3O3/c1-24-14-7-3-5-12(9-14)16-15(17(22)23)19-20-21(16)10-11-4-2-6-13(18)8-11/h2-9H,10H2,1H3,(H,22,23)
InChIKeyMBNWPJBOOHWCMA-UHFFFAOYSA-N
MW388.22 g/mol
LogP3.46
Rot. Bonds5

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

1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid (PubChem CID 56769060) has the molecular formula C17H14BrN3O3 and a molecular weight of 388.22 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
PubChem CID56769060
Molecular FormulaC17H14BrN3O3
Molecular Weight388.22 g/mol
Exact Mass387.02
IUPAC Name1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
SMILESCOc1cccc(-c2c(C(=O)O)nnn2Cc2cccc(Br)c2)c1
InChIInChI=1S/C17H14BrN3O3/c1-24-14-7-3-5-12(9-14)16-15(17(22)23)19-20-21(16)10-11-4-2-6-13(18)8-11/h2-9H,10H2,1H3,(H,22,23)
InChIKeyMBNWPJBOOHWCMA-UHFFFAOYSA-N
XLogP3.46
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,5-difluorophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769056
1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid
CID 56769105
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 82209873
1-(4-bromophenyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 112707652
5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid
CID 82207563
1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645254
5-(3-methoxyphenyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
CID 94946264
5-(2-aminoethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 103119024
1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 56769199
1-butan-2-yl-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 102645185
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94942456

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid (CID 56769060) is 1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid is COc1cccc(-c2c(C(=O)O)nnn2Cc2cccc(Br)c2)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is MBNWPJBOOHWCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3/c1-24-14-7-3-5-12(9-14)16-15(17(22)23)19-20-21(16)10-11-4-2-6-13(18)8-11/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of 1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid?
1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 388.22 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 56769060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).