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

C11H7ClN4O2 — CID 82362259

IUPAC2-[5-chloro-3-(3-cyanophenyl)triazol-4-yl]acetic acid
SMILESN#Cc1cccc(-n2nnc(Cl)c2CC(=O)O)c1
InChIInChI=1S/C11H7ClN4O2/c12-11-9(5-10(17)18)16(15-14-11)8-3-1-2-7(4-8)6-13/h1-4H,5H2,(H,17,18)
InChIKeyXXGHOIIAPHOGGH-UHFFFAOYSA-N
MW262.66 g/mol
LogP1.42
Rot. Bonds3

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

2-[5-chloro-3-(3-cyanophenyl)triazol-4-yl]acetic acid (PubChem CID 82362259) has the molecular formula C11H7ClN4O2 and a molecular weight of 262.66 g/mol. Its IUPAC name is 2-[5-chloro-3-(3-cyanophenyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-3-(3-cyanophenyl)triazol-4-yl]acetic acid
PubChem CID82362259
Molecular FormulaC11H7ClN4O2
Molecular Weight262.66 g/mol
Exact Mass262.03
IUPAC Name2-[5-chloro-3-(3-cyanophenyl)triazol-4-yl]acetic acid
SMILESN#Cc1cccc(-n2nnc(Cl)c2CC(=O)O)c1
InChIInChI=1S/C11H7ClN4O2/c12-11-9(5-10(17)18)16(15-14-11)8-3-1-2-7(4-8)6-13/h1-4H,5H2,(H,17,18)
InChIKeyXXGHOIIAPHOGGH-UHFFFAOYSA-N
XLogP1.42
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.66
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid
CID 43671541
1-(3-cyanophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 174629459
2-(3-cyanophenyl)-5-methylpyrazole-3-carboxylic acid
CID 10846907
2-[5-(carboxymethyl)-4-chlorotriazol-1-yl]benzoic acid
CID 82362293
5-chloro-1-(3-cyanophenyl)-3-(methoxymethyl)pyrazole-4-carboxylic acid
CID 62320654
3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid
CID 82369420
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542930
5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile
CID 82200377
2-(3-cyanophenyl)-4,5-diethylpyrazole-3-carboxylic acid
CID 19361826
2-[2-(3-cyanophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 125451672
1-(3-cyanophenyl)pyrazole-4-carboxylic acid
CID 43542927
5-(3-chloro-4-fluorophenyl)-1-(3-cyanophenyl)pyrazole-3-carboxylic acid
CID 58277286

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-(3-cyanophenyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[5-chloro-3-(3-cyanophenyl)triazol-4-yl]acetic acid (CID 82362259) is 2-[5-chloro-3-(3-cyanophenyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-3-(3-cyanophenyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-3-(3-cyanophenyl)triazol-4-yl]acetic acid is N#Cc1cccc(-n2nnc(Cl)c2CC(=O)O)c1.
What is the InChIKey of 2-[5-chloro-3-(3-cyanophenyl)triazol-4-yl]acetic acid?
The InChIKey is XXGHOIIAPHOGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4O2/c12-11-9(5-10(17)18)16(15-14-11)8-3-1-2-7(4-8)6-13/h1-4H,5H2,(H,17,18).
What are the key properties of 2-[5-chloro-3-(3-cyanophenyl)triazol-4-yl]acetic acid?
2-[5-chloro-3-(3-cyanophenyl)triazol-4-yl]acetic acid has a molecular weight of 262.66 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-(3-cyanophenyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 82362259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).