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

C16H11BrFN3O2 — CID 56768972

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(Br)cc2F)c1-c1ccccc1
InChIInChI=1S/C16H11BrFN3O2/c17-12-7-6-11(13(18)8-12)9-21-15(10-4-2-1-3-5-10)14(16(22)23)19-20-21/h1-8H,9H2,(H,22,23)
InChIKeyIOHMAMCKRARJND-UHFFFAOYSA-N
MW376.19 g/mol
LogP3.59
Rot. Bonds4

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

1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid (PubChem CID 56768972) has the molecular formula C16H11BrFN3O2 and a molecular weight of 376.19 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid
PubChem CID56768972
Molecular FormulaC16H11BrFN3O2
Molecular Weight376.19 g/mol
Exact Mass375.00
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(Br)cc2F)c1-c1ccccc1
InChIInChI=1S/C16H11BrFN3O2/c17-12-7-6-11(13(18)8-12)9-21-15(10-4-2-1-3-5-10)14(16(22)23)19-20-21/h1-8H,9H2,(H,22,23)
InChIKeyIOHMAMCKRARJND-UHFFFAOYSA-N
XLogP3.59
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromo-2-fluorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56769183
5-(4-fluorophenyl)-1-[(2-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 56769146
1-[(3-bromothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 102642531
1-[(2,4-dimethylphenyl)methyl]-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 56769168
1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid
CID 56769105
1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202313
5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(4-bromophenyl)triazole-4-carboxamide
CID 22423829
5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 102642594
1-[(3-bromophenyl)methyl]-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 56769060
1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid
CID 56769224
5-phenyl-1-(1,3-thiazol-4-ylmethyl)triazole-4-carboxylic acid
CID 102642545
1-[(5-chlorothiophen-2-yl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 102642580

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid (CID 56768972) is 1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid is O=C(O)c1nnn(Cc2ccc(Br)cc2F)c1-c1ccccc1.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid?
The InChIKey is IOHMAMCKRARJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFN3O2/c17-12-7-6-11(13(18)8-12)9-21-15(10-4-2-1-3-5-10)14(16(22)23)19-20-21/h1-8H,9H2,(H,22,23).
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid?
1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid has a molecular weight of 376.19 g/mol, XLogP of 3.59, 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-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 56768972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).