1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid

C12H10ClN3O4 — CID 82200980

IUPAC1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H10ClN3O4/c1-2-9-10(12(19)20)14-15-16(9)6-3-4-8(13)7(5-6)11(17)18/h3-5H,2H2,1H3,(H,17,18)(H,19,20)
InChIKeyUQANXBBXCQGZOR-UHFFFAOYSA-N
MW295.68 g/mol
LogP1.88
Rot. Bonds4

About 1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid

1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid (PubChem CID 82200980) has the molecular formula C12H10ClN3O4 and a molecular weight of 295.68 g/mol. Its IUPAC name is 1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid
PubChem CID82200980
Molecular FormulaC12H10ClN3O4
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Name1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H10ClN3O4/c1-2-9-10(12(19)20)14-15-16(9)6-3-4-8(13)7(5-6)11(17)18/h3-5H,2H2,1H3,(H,17,18)(H,19,20)
InChIKeyUQANXBBXCQGZOR-UHFFFAOYSA-N
XLogP1.88
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
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-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201048
1-[4-(diethylamino)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 82200975
5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid
CID 82197864
5-ethyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381113
2-chloro-5-[4-cyano-5-(methoxymethyl)triazol-1-yl]benzoic acid
CID 82197850
5-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid
CID 82200978
1-[4-(difluoromethoxy)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 43328693
1-(3,4-dichlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid
CID 97036222
1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 43325118

Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid (CID 82200980) is 1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1-c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid?
The InChIKey is UQANXBBXCQGZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4/c1-2-9-10(12(19)20)14-15-16(9)6-3-4-8(13)7(5-6)11(17)18/h3-5H,2H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid?
1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid has a molecular weight of 295.68 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 82200980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).