2-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]acetic acid

C10H8ClN3O2 — CID 84700384

IUPAC2-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]acetic acid
SMILESO=C(O)Cc1ncnn1-c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3O2/c11-7-1-3-8(4-2-7)14-9(5-10(15)16)12-6-13-14/h1-4,6H,5H2,(H,15,16)
InChIKeyNLMQNKMYWPGPEI-UHFFFAOYSA-N
MW237.65 g/mol
LogP1.55
Rot. Bonds3

About 2-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]acetic acid

2-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]acetic acid (PubChem CID 84700384) has the molecular formula C10H8ClN3O2 and a molecular weight of 237.65 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]acetic acid
PubChem CID84700384
Molecular FormulaC10H8ClN3O2
Molecular Weight237.65 g/mol
Exact Mass237.03
IUPAC Name2-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]acetic acid
SMILESO=C(O)Cc1ncnn1-c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3O2/c11-7-1-3-8(4-2-7)14-9(5-10(15)16)12-6-13-14/h1-4,6H,5H2,(H,15,16)
InChIKeyNLMQNKMYWPGPEI-UHFFFAOYSA-N
XLogP1.55
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-amino-1-(4-chlorophenyl)pyrazol-4-yl]acetic acid
CID 115069490
2-(2-phenyl-1,2,4-triazol-3-yl)ethanamine
CID 84661566
2-[1-(4-chlorophenyl)imidazol-4-yl]acetic acid
CID 82476530
2-[1-(4-chlorophenyl)-5-phenylpyrazol-3-yl]acetic acid
CID 54484375
5-(4-chlorophenyl)-1-phenyl-1,2,4-triazole
CID 13171070
1-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazole
CID 870002
4-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 3736424
2-[2-(2,2-dimethylpropyl)-1,2,4-triazol-3-yl]acetic acid
CID 84667655
1-(4-chlorophenyl)-5-piperazin-1-ylpyrazole-4-carboxylic acid
CID 71564714
1-phenyl-5-propyl-1,2,4-triazole
CID 130383396
[2-(4-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 107447423
1-(4-chlorophenyl)-4-methyl-3-propan-2-ylpyrazole-5-carboxylic acid
CID 22831922

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]acetic acid (CID 84700384) is 2-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]acetic acid is O=C(O)Cc1ncnn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]acetic acid?
The InChIKey is NLMQNKMYWPGPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2/c11-7-1-3-8(4-2-7)14-9(5-10(15)16)12-6-13-14/h1-4,6H,5H2,(H,15,16).
What are the key properties of 2-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]acetic acid?
2-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]acetic acid has a molecular weight of 237.65 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-1,2,4-triazol-3-yl]acetic acid is sourced from PubChem (CID 84700384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).