3-[carboxy(phenyl)methyl]triazole-4-carboxylic acid

C11H9N3O4 — CID 82212019

IUPAC3-[carboxy(phenyl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1C(C(=O)O)c1ccccc1
InChIInChI=1S/C11H9N3O4/c15-10(16)8-6-12-13-14(8)9(11(17)18)7-4-2-1-3-5-7/h1-6,9H,(H,15,16)(H,17,18)
InChIKeyQIGGJEXLJILQPT-UHFFFAOYSA-N
MW247.21 g/mol
LogP0.65
Rot. Bonds4

About 3-[carboxy(phenyl)methyl]triazole-4-carboxylic acid

3-[carboxy(phenyl)methyl]triazole-4-carboxylic acid (PubChem CID 82212019) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 3-[carboxy(phenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[carboxy(phenyl)methyl]triazole-4-carboxylic acid
PubChem CID82212019
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name3-[carboxy(phenyl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1C(C(=O)O)c1ccccc1
InChIInChI=1S/C11H9N3O4/c15-10(16)8-6-12-13-14(8)9(11(17)18)7-4-2-1-3-5-7/h1-6,9H,(H,15,16)(H,17,18)
InChIKeyQIGGJEXLJILQPT-UHFFFAOYSA-N
XLogP0.65
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[carboxy(phenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82204259
2-bromo-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone
CID 164851460
2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]triazol-4-yl]-2-propan-2-yloxyethanone
CID 167321581
1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82204262
3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 82194764
cyclopropyl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321169
2-[(R)-carboxy-(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid
CID 97455871
3-pyridin-3-yltriazole-4-carboxylic acid
CID 96625209
2-amino-2-phenyl-1-(3-propyltriazol-4-yl)ethanone
CID 114691818
(2S)-2-phenyl-2-piperazin-1-ylacetic acid
CID 93409057
2-(2-oxoazetidin-1-yl)-2-phenylacetic acid
CID 156875681
cyclopropylmethyl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321480

Frequently Asked Questions

What is the IUPAC name of 3-[carboxy(phenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 3-[carboxy(phenyl)methyl]triazole-4-carboxylic acid (CID 82212019) is 3-[carboxy(phenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 3-[carboxy(phenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 3-[carboxy(phenyl)methyl]triazole-4-carboxylic acid is O=C(O)c1cnnn1C(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[carboxy(phenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is QIGGJEXLJILQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c15-10(16)8-6-12-13-14(8)9(11(17)18)7-4-2-1-3-5-7/h1-6,9H,(H,15,16)(H,17,18).
What are the key properties of 3-[carboxy(phenyl)methyl]triazole-4-carboxylic acid?
3-[carboxy(phenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 247.21 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxy(phenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82212019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).