2-[5-chloro-3-(3-chloro-4-methylphenyl)triazol-4-yl]acetic acid

C11H9Cl2N3O2 — CID 82362276

IUPAC2-[5-chloro-3-(3-chloro-4-methylphenyl)triazol-4-yl]acetic acid
SMILESCc1ccc(-n2nnc(Cl)c2CC(=O)O)cc1Cl
InChIInChI=1S/C11H9Cl2N3O2/c1-6-2-3-7(4-8(6)12)16-9(5-10(17)18)11(13)14-15-16/h2-4H,5H2,1H3,(H,17,18)
InChIKeyWUNTUZACRCZECF-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.51
Rot. Bonds3

About 2-[5-chloro-3-(3-chloro-4-methylphenyl)triazol-4-yl]acetic acid

2-[5-chloro-3-(3-chloro-4-methylphenyl)triazol-4-yl]acetic acid (PubChem CID 82362276) has the molecular formula C11H9Cl2N3O2 and a molecular weight of 286.12 g/mol. Its IUPAC name is 2-[5-chloro-3-(3-chloro-4-methylphenyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-3-(3-chloro-4-methylphenyl)triazol-4-yl]acetic acid
PubChem CID82362276
Molecular FormulaC11H9Cl2N3O2
Molecular Weight286.12 g/mol
Exact Mass285.01
IUPAC Name2-[5-chloro-3-(3-chloro-4-methylphenyl)triazol-4-yl]acetic acid
SMILESCc1ccc(-n2nnc(Cl)c2CC(=O)O)cc1Cl
InChIInChI=1S/C11H9Cl2N3O2/c1-6-2-3-7(4-8(6)12)16-9(5-10(17)18)11(13)14-15-16/h2-4H,5H2,1H3,(H,17,18)
InChIKeyWUNTUZACRCZECF-UHFFFAOYSA-N
XLogP2.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-chloro-3-(3-cyanophenyl)triazol-4-yl]acetic acid
CID 82362259
1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82198923
3-(3-chloro-4-methylphenyl)benzotriazole-5-carboxylic acid
CID 82783923
2-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]acetic acid
CID 3039305
1-(3-chloro-4-methylphenyl)-N-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858117
benzyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742914
5-amino-1-(3-chloro-4-methylphenyl)-N-methyltriazole-4-carboxamide
CID 6498307
[5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine
CID 82198903
5-chloro-1-(3-chloro-4-methylphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 43328292
3-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]propanoic acid
CID 82195620
1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid
CID 82200980
(2,4-dimethylphenyl)methyl 1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxylate
CID 50742885

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-(3-chloro-4-methylphenyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[5-chloro-3-(3-chloro-4-methylphenyl)triazol-4-yl]acetic acid (CID 82362276) is 2-[5-chloro-3-(3-chloro-4-methylphenyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-3-(3-chloro-4-methylphenyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-3-(3-chloro-4-methylphenyl)triazol-4-yl]acetic acid is Cc1ccc(-n2nnc(Cl)c2CC(=O)O)cc1Cl.
What is the InChIKey of 2-[5-chloro-3-(3-chloro-4-methylphenyl)triazol-4-yl]acetic acid?
The InChIKey is WUNTUZACRCZECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O2/c1-6-2-3-7(4-8(6)12)16-9(5-10(17)18)11(13)14-15-16/h2-4H,5H2,1H3,(H,17,18).
What are the key properties of 2-[5-chloro-3-(3-chloro-4-methylphenyl)triazol-4-yl]acetic acid?
2-[5-chloro-3-(3-chloro-4-methylphenyl)triazol-4-yl]acetic acid has a molecular weight of 286.12 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-(3-chloro-4-methylphenyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 82362276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).