1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid

C12H11N3O4 — CID 56768611

IUPAC1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H11N3O4/c1-2-9-10(12(18)19)13-14-15(9)8-5-3-7(4-6-8)11(16)17/h3-6H,2H2,1H3,(H,16,17)(H,18,19)
InChIKeyCGWBCASLKQNIIY-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.23
Rot. Bonds4

About 1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid

1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid (PubChem CID 56768611) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
PubChem CID56768611
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H11N3O4/c1-2-9-10(12(18)19)13-14-15(9)8-5-3-7(4-6-8)11(16)17/h3-6H,2H2,1H3,(H,16,17)(H,18,19)
InChIKeyCGWBCASLKQNIIY-UHFFFAOYSA-N
XLogP1.23
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(diethylamino)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 82200975
1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 43328693
1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid
CID 82200980
5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid
CID 43142098
1-(6-bromonaphthalen-2-yl)-5-ethyltriazole-4-carboxylic acid
CID 81266807
5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid
CID 82201039
5-ethyl-1-(2-hydroxyphenyl)triazole-4-carboxylic acid
CID 105492249
5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381113
4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid
CID 82201518
5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid
CID 82200978
5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid
CID 79778683
5-ethyl-N,1-diphenyltriazole-4-carboxamide
CID 15944220

Frequently Asked Questions

What is the IUPAC name of 1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid (CID 56768611) is 1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid?
The InChIKey is CGWBCASLKQNIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-2-9-10(12(18)19)13-14-15(9)8-5-3-7(4-6-8)11(16)17/h3-6H,2H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid?
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 56768611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).