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

C11H8BrF2N3O2 — CID 102644552

IUPAC1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(Br)cc2)c1C(F)F
InChIInChI=1S/C11H8BrF2N3O2/c12-7-3-1-6(2-4-7)5-17-9(10(13)14)8(11(18)19)15-16-17/h1-4,10H,5H2,(H,18,19)
InChIKeyMXECXNGHGGGVNG-UHFFFAOYSA-N
MW332.10 g/mol
LogP2.72
Rot. Bonds4

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

1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid (PubChem CID 102644552) has the molecular formula C11H8BrF2N3O2 and a molecular weight of 332.10 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
PubChem CID102644552
Molecular FormulaC11H8BrF2N3O2
Molecular Weight332.10 g/mol
Exact Mass330.98
IUPAC Name1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(Br)cc2)c1C(F)F
InChIInChI=1S/C11H8BrF2N3O2/c12-7-3-1-6(2-4-7)5-17-9(10(13)14)8(11(18)19)15-16-17/h1-4,10H,5H2,(H,18,19)
InChIKeyMXECXNGHGGGVNG-UHFFFAOYSA-N
XLogP2.72
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.10
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644739
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
5-(difluoromethyl)-1-[(3,4-dimethylphenyl)methyl]triazole-4-carboxylic acid
CID 102644615
1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 2794828
1-[2-(4-bromophenoxy)ethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644653
1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 53489605
1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141
1-[(2-bromo-5-methoxyphenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644679
1-[(4-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carboxylic acid
CID 94942298
ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105270
1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62059162
1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 56769009

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid (CID 102644552) is 1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2ccc(Br)cc2)c1C(F)F.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
The InChIKey is MXECXNGHGGGVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2N3O2/c12-7-3-1-6(2-4-7)5-17-9(10(13)14)8(11(18)19)15-16-17/h1-4,10H,5H2,(H,18,19).
What are the key properties of 1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid?
1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid has a molecular weight of 332.10 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).