5-(carboxymethyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylic acid

C11H7Cl2N3O4 — CID 2763477

IUPAC5-(carboxymethyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)Cc1c(C(=O)O)nnn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H7Cl2N3O4/c12-5-1-2-7(6(13)3-5)16-8(4-9(17)18)10(11(19)20)14-15-16/h1-3H,4H2,(H,17,18)(H,19,20)
InChIKeyVPRZFSVIRGBGCR-UHFFFAOYSA-N
MW316.10 g/mol
LogP1.90
Rot. Bonds4

About 5-(carboxymethyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylic acid

5-(carboxymethyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylic acid (PubChem CID 2763477) has the molecular formula C11H7Cl2N3O4 and a molecular weight of 316.10 g/mol. Its IUPAC name is 5-(carboxymethyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(carboxymethyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylic acid
PubChem CID2763477
Molecular FormulaC11H7Cl2N3O4
Molecular Weight316.10 g/mol
Exact Mass314.98
IUPAC Name5-(carboxymethyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)Cc1c(C(=O)O)nnn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H7Cl2N3O4/c12-5-1-2-7(6(13)3-5)16-8(4-9(17)18)10(11(19)20)14-15-16/h1-3H,4H2,(H,17,18)(H,19,20)
InChIKeyVPRZFSVIRGBGCR-UHFFFAOYSA-N
XLogP1.90
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.10
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 838346
1-(4-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 4979941
1-(2-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 838345
1-(2,4-dichlorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 14516402
Methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1H-1,2,3-triazole-4-carboxylate
CID 2825088
1-(4-Chlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 53193087
1-(3-chlorophenyl)-5-ethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 24278083
1-(4-chlorophenyl)-5-ethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 24278015
1-(4-chlorophenyl)-5-propyl-1H-1,2,3-triazole-4-carboxylic acid
CID 24278017
1-(3-chlorophenyl)-5-propyl-1H-1,2,3-triazole-4-carboxylic acid
CID 24278085
1-(2-Chlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 152745235
3-(2,6-Dichlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 153801145

Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(carboxymethyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylic acid (CID 2763477) is 5-(carboxymethyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(carboxymethyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(carboxymethyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylic acid is O=C(O)Cc1c(C(=O)O)nnn1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-(carboxymethyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylic acid?
The InChIKey is VPRZFSVIRGBGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N3O4/c12-5-1-2-7(6(13)3-5)16-8(4-9(17)18)10(11(19)20)14-15-16/h1-3H,4H2,(H,17,18)(H,19,20).
What are the key properties of 5-(carboxymethyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylic acid?
5-(carboxymethyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylic acid has a molecular weight of 316.10 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethyl)-1-(2,4-dichlorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 2763477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).