3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid

C13H13N3O4 — CID 82197377

IUPAC3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid
SMILESCc1c(CCC(=O)O)nnn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C13H13N3O4/c1-8-11(5-6-12(17)18)14-15-16(8)10-4-2-3-9(7-10)13(19)20/h2-4,7H,5-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyATTXYKRAXVWGGI-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.29
Rot. Bonds5

About 3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid

3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid (PubChem CID 82197377) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid
PubChem CID82197377
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid
SMILESCc1c(CCC(=O)O)nnn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C13H13N3O4/c1-8-11(5-6-12(17)18)14-15-16(8)10-4-2-3-9(7-10)13(19)20/h2-4,7H,5-6H2,1H3,(H,17,18)(H,19,20)
InChIKeyATTXYKRAXVWGGI-UHFFFAOYSA-N
XLogP1.29
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid
CID 82198090
3-[5-methyl-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
CID 82196731
3-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]propanoic acid
CID 82195620
5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid
CID 82199310
3-[1-(3,5-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid
CID 82198813
3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid
CID 82197303
3-[4-(aminomethyl)-5-(2-methylphenyl)triazol-1-yl]benzoic acid
CID 94937823
3-(benzotriazol-1-yl)benzoic acid
CID 63942082
butyl 3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]benzoate
CID 82200494
3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
CID 135330912
3-[5-[(dimethylamino)methyl]tetrazol-1-yl]benzoic acid;hydrochloride
CID 53444484
[1-(3-ethylphenyl)-5-methyltriazol-4-yl]methanol
CID 94068870

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid (CID 82197377) is 3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid is Cc1c(CCC(=O)O)nnn1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid?
The InChIKey is ATTXYKRAXVWGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-8-11(5-6-12(17)18)14-15-16(8)10-4-2-3-9(7-10)13(19)20/h2-4,7H,5-6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid?
3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid has a molecular weight of 275.26 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid is sourced from PubChem (CID 82197377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).