1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid

C17H13BrFN3O2 — CID 56769183

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)nnn2Cc2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H13BrFN3O2/c1-10-2-4-11(5-3-10)16-15(17(23)24)20-21-22(16)9-12-6-7-13(18)8-14(12)19/h2-8H,9H2,1H3,(H,23,24)
InChIKeyZKCSHUXULOOICL-UHFFFAOYSA-N
MW390.21 g/mol
LogP3.90
Rot. Bonds4

About 1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid

1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid (PubChem CID 56769183) has the molecular formula C17H13BrFN3O2 and a molecular weight of 390.21 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
PubChem CID56769183
Molecular FormulaC17H13BrFN3O2
Molecular Weight390.21 g/mol
Exact Mass389.02
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)nnn2Cc2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H13BrFN3O2/c1-10-2-4-11(5-3-10)16-15(17(23)24)20-21-22(16)9-12-6-7-13(18)8-14(12)19/h2-8H,9H2,1H3,(H,23,24)
InChIKeyZKCSHUXULOOICL-UHFFFAOYSA-N
XLogP3.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 56768972
1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56769168
5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 56769146
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327
5-(3-fluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylic acid
CID 94942437
1-[(2,4-dimethylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxylic acid
CID 56769020
1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82206322
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(4-bromophenyl)triazole-4-carboxamide
CID 22423829
5-(3,4-difluorophenyl)-1-propyltriazole-4-carboxylic acid
CID 82204875
1-[(2,4-difluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 53193049
1-benzyl-5-(3,4-dimethylphenyl)triazole-4-carboxylic acid
CID 94942456

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid (CID 56769183) is 1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid is Cc1ccc(-c2c(C(=O)O)nnn2Cc2ccc(Br)cc2F)cc1.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid?
The InChIKey is ZKCSHUXULOOICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN3O2/c1-10-2-4-11(5-3-10)16-15(17(23)24)20-21-22(16)9-12-6-7-13(18)8-14(12)19/h2-8H,9H2,1H3,(H,23,24).
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid?
1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid has a molecular weight of 390.21 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 56769183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).