1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid

C15H11BrN4O2 — CID 56769009

IUPAC1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(Br)cc2)c1-c1ccccn1
InChIInChI=1S/C15H11BrN4O2/c16-11-6-4-10(5-7-11)9-20-14(12-3-1-2-8-17-12)13(15(21)22)18-19-20/h1-8H,9H2,(H,21,22)
InChIKeyJYHMFOBYLWDFNA-UHFFFAOYSA-N
MW359.18 g/mol
LogP2.85
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid

1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid (PubChem CID 56769009) has the molecular formula C15H11BrN4O2 and a molecular weight of 359.18 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
PubChem CID56769009
Molecular FormulaC15H11BrN4O2
Molecular Weight359.18 g/mol
Exact Mass358.01
IUPAC Name1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc(Br)cc2)c1-c1ccccn1
InChIInChI=1S/C15H11BrN4O2/c16-11-6-4-10(5-7-11)9-20-14(12-3-1-2-8-17-12)13(15(21)22)18-19-20/h1-8H,9H2,(H,21,22)
InChIKeyJYHMFOBYLWDFNA-UHFFFAOYSA-N
XLogP2.85
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644206
5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
CID 53366342
1-(furan-2-ylmethyl)-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644188
1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644240
1-[2-(dimethylamino)-2-oxoethyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644259
1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 2794828
1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 53489605
1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644192
1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644552
1-cyclopropyl-5-pyridin-2-yltriazole-4-carboxylic acid
CID 165493158
1-[(5-methyloxolan-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 103137783
1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid
CID 56769105

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid (CID 56769009) is 1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid is O=C(O)c1nnn(Cc2ccc(Br)cc2)c1-c1ccccn1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid?
The InChIKey is JYHMFOBYLWDFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4O2/c16-11-6-4-10(5-7-11)9-20-14(12-3-1-2-8-17-12)13(15(21)22)18-19-20/h1-8H,9H2,(H,21,22).
What are the key properties of 1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid?
1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid has a molecular weight of 359.18 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 56769009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).