1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid

C11H7BrF3N3O2 — CID 102644739

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(F)c(Br)c2)c1C(F)F
InChIInChI=1S/C11H7BrF3N3O2/c12-6-3-5(1-2-7(6)13)4-18-9(10(14)15)8(11(19)20)16-17-18/h1-3,10H,4H2,(H,19,20)
InChIKeyWFAKUEPGJAKUEH-UHFFFAOYSA-N
MW350.09 g/mol
LogP2.86
Rot. Bonds4

About 1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid

1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid (PubChem CID 102644739) has the molecular formula C11H7BrF3N3O2 and a molecular weight of 350.09 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
PubChem CID102644739
Molecular FormulaC11H7BrF3N3O2
Molecular Weight350.09 g/mol
Exact Mass348.97
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(F)c(Br)c2)c1C(F)F
InChIInChI=1S/C11H7BrF3N3O2/c12-6-3-5(1-2-7(6)13)4-18-9(10(14)15)8(11(19)20)16-17-18/h1-3,10H,4H2,(H,19,20)
InChIKeyWFAKUEPGJAKUEH-UHFFFAOYSA-N
XLogP2.86
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.09
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644552
5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid
CID 102644615
1-[(3,4-difluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82929585
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644679
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141
1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid
CID 94942298
1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 79113218
1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62059162
1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644775
1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644653
1-[(4-chlorophenyl)methyl]-5-(3,5-difluorophenyl)triazole-4-carboxylic acid
CID 56769224

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid (CID 102644739) is 1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2ccc(F)c(Br)c2)c1C(F)F.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The InChIKey is WFAKUEPGJAKUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3N3O2/c12-6-3-5(1-2-7(6)13)4-18-9(10(14)15)8(11(19)20)16-17-18/h1-3,10H,4H2,(H,19,20).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid has a molecular weight of 350.09 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).