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

C13H13N3O5 — CID 82199310

IUPAC5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid
SMILESCc1c(CCC(=O)O)nnn1-c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H13N3O5/c1-7-10(3-5-12(18)19)14-15-16(7)8-2-4-11(17)9(6-8)13(20)21/h2,4,6,17H,3,5H2,1H3,(H,18,19)(H,20,21)
InChIKeyWOXAWAWHCQWIPE-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.00
Rot. Bonds5

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

5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid (PubChem CID 82199310) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid
PubChem CID82199310
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid
SMILESCc1c(CCC(=O)O)nnn1-c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H13N3O5/c1-7-10(3-5-12(18)19)14-15-16(7)8-2-4-11(17)9(6-8)13(20)21/h2,4,6,17H,3,5H2,1H3,(H,18,19)(H,20,21)
InChIKeyWOXAWAWHCQWIPE-UHFFFAOYSA-N
XLogP1.00
TPSA125.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]propanoic acid
CID 82195620
3-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]benzoic acid
CID 82197377
3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]propanoic acid
CID 82198090
3-[1-(3,5-dimethylphenyl)-5-methyltriazol-4-yl]propanoic acid
CID 82198813
5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid
CID 82201506
3-[5-methyl-1-[3-(trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
CID 82196731
5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid
CID 82199292
5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201048
5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid
CID 82199258
5-(5-tert-butyl-4-cyanotriazol-1-yl)-2-hydroxybenzoic acid
CID 82199263
5-(4-formyl-5-phenyltriazol-1-yl)-2-hydroxybenzoic acid
CID 94938925
2-hydroxy-5-(tetrazol-1-yl)benzoic acid
CID 3136529

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid (CID 82199310) is 5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid is Cc1c(CCC(=O)O)nnn1-c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is WOXAWAWHCQWIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-7-10(3-5-12(18)19)14-15-16(7)8-2-4-11(17)9(6-8)13(20)21/h2,4,6,17H,3,5H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid?
5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 291.26 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 82199310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).