2-[5-(carboxymethyl)-4-chlorotriazol-1-yl]benzoic acid

C11H8ClN3O4 — CID 82362293

IUPAC2-[5-(carboxymethyl)-4-chlorotriazol-1-yl]benzoic acid
SMILESO=C(O)Cc1c(Cl)nnn1-c1ccccc1C(=O)O
InChIInChI=1S/C11H8ClN3O4/c12-10-8(5-9(16)17)15(14-13-10)7-4-2-1-3-6(7)11(18)19/h1-4H,5H2,(H,16,17)(H,18,19)
InChIKeyCEWYEXFETNPNNX-UHFFFAOYSA-N
MW281.66 g/mol
LogP1.25
Rot. Bonds4

About 2-[5-(carboxymethyl)-4-chlorotriazol-1-yl]benzoic acid

2-[5-(carboxymethyl)-4-chlorotriazol-1-yl]benzoic acid (PubChem CID 82362293) has the molecular formula C11H8ClN3O4 and a molecular weight of 281.66 g/mol. Its IUPAC name is 2-[5-(carboxymethyl)-4-chlorotriazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-(carboxymethyl)-4-chlorotriazol-1-yl]benzoic acid
PubChem CID82362293
Molecular FormulaC11H8ClN3O4
Molecular Weight281.66 g/mol
Exact Mass281.02
IUPAC Name2-[5-(carboxymethyl)-4-chlorotriazol-1-yl]benzoic acid
SMILESO=C(O)Cc1c(Cl)nnn1-c1ccccc1C(=O)O
InChIInChI=1S/C11H8ClN3O4/c12-10-8(5-9(16)17)15(14-13-10)7-4-2-1-3-6(7)11(18)19/h1-4H,5H2,(H,16,17)(H,18,19)
InChIKeyCEWYEXFETNPNNX-UHFFFAOYSA-N
XLogP1.25
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-chloro-3-(3-chloro-4-methylphenyl)triazol-4-yl]acetic acid
CID 82362276
2-[5-chloro-3-(3-cyanophenyl)triazol-4-yl]acetic acid
CID 82362259
2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid
CID 91482635
2-[5-(methylamino)tetrazol-1-yl]benzoic acid
CID 21397871
2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671428
2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid
CID 67391160
2-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671444
2-[5-amino-4-(furan-2-yl)triazol-1-yl]benzoic acid
CID 82370818
1,4-dichlorobenzene;phthalic acid
CID 146444395
3-(benzotriazol-1-yl)pyridine-4-carboxylic acid
CID 113269774
2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid
CID 82366567
potassium;sodium;phthalic acid;dihydroxide
CID 69103190

Frequently Asked Questions

What is the IUPAC name of 2-[5-(carboxymethyl)-4-chlorotriazol-1-yl]benzoic acid?
The IUPAC name of 2-[5-(carboxymethyl)-4-chlorotriazol-1-yl]benzoic acid (CID 82362293) is 2-[5-(carboxymethyl)-4-chlorotriazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-(carboxymethyl)-4-chlorotriazol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-(carboxymethyl)-4-chlorotriazol-1-yl]benzoic acid is O=C(O)Cc1c(Cl)nnn1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[5-(carboxymethyl)-4-chlorotriazol-1-yl]benzoic acid?
The InChIKey is CEWYEXFETNPNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O4/c12-10-8(5-9(16)17)15(14-13-10)7-4-2-1-3-6(7)11(18)19/h1-4H,5H2,(H,16,17)(H,18,19).
What are the key properties of 2-[5-(carboxymethyl)-4-chlorotriazol-1-yl]benzoic acid?
2-[5-(carboxymethyl)-4-chlorotriazol-1-yl]benzoic acid has a molecular weight of 281.66 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(carboxymethyl)-4-chlorotriazol-1-yl]benzoic acid is sourced from PubChem (CID 82362293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).