2-[3-(2-chlorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]acetic acid

C12H9ClN4O2 — CID 22979695

IUPAC2-[3-(2-chlorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]acetic acid
SMILESO=C(O)Cc1cc2nnc(-c3ccccc3Cl)n2[nH]1
InChIInChI=1S/C12H9ClN4O2/c13-9-4-2-1-3-8(9)12-15-14-10-5-7(6-11(18)19)16-17(10)12/h1-5,16H,6H2,(H,18,19)
InChIKeyMZILDJGDAVDECA-UHFFFAOYSA-N
MW276.68 g/mol
LogP2.00
Rot. Bonds3

About 2-[3-(2-chlorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]acetic acid

2-[3-(2-chlorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]acetic acid (PubChem CID 22979695) has the molecular formula C12H9ClN4O2 and a molecular weight of 276.68 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]acetic acid
PubChem CID22979695
Molecular FormulaC12H9ClN4O2
Molecular Weight276.68 g/mol
Exact Mass276.04
IUPAC Name2-[3-(2-chlorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]acetic acid
SMILESO=C(O)Cc1cc2nnc(-c3ccccc3Cl)n2[nH]1
InChIInChI=1S/C12H9ClN4O2/c13-9-4-2-1-3-8(9)12-15-14-10-5-7(6-11(18)19)16-17(10)12/h1-5,16H,6H2,(H,18,19)
InChIKeyMZILDJGDAVDECA-UHFFFAOYSA-N
XLogP2.00
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-chloro-4-(2-chlorophenyl)phenyl]acetic acid
CID 176516186
3-(2-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole-6-carboxylic acid
CID 98022801
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2432345
1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7690528
2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391863
2-[4-(2-chlorophenyl)-1-methylpyrazol-5-yl]acetic acid
CID 105423713
2-[2-(3-chloro-2-methylphenyl)phenyl]acetic acid
CID 123817311
3-(2-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 28814025
2-[4-(2-chlorophenyl)-1,2-oxazol-5-yl]acetic acid
CID 105423586
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 24621769
N-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16571736
2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]acetic acid?
The IUPAC name of 2-[3-(2-chlorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]acetic acid (CID 22979695) is 2-[3-(2-chlorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-chlorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]acetic acid?
The canonical SMILES for 2-[3-(2-chlorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]acetic acid is O=C(O)Cc1cc2nnc(-c3ccccc3Cl)n2[nH]1.
What is the InChIKey of 2-[3-(2-chlorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]acetic acid?
The InChIKey is MZILDJGDAVDECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O2/c13-9-4-2-1-3-8(9)12-15-14-10-5-7(6-11(18)19)16-17(10)12/h1-5,16H,6H2,(H,18,19).
What are the key properties of 2-[3-(2-chlorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]acetic acid?
2-[3-(2-chlorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]acetic acid has a molecular weight of 276.68 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-6-yl]acetic acid is sourced from PubChem (CID 22979695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).