2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid

C12H12ClN3O2 — CID 79441166

IUPAC2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
SMILESCn1ncnc1CC(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C12H12ClN3O2/c1-16-11(14-7-15-16)6-10(12(17)18)8-3-2-4-9(13)5-8/h2-5,7,10H,6H2,1H3,(H,17,18)
InChIKeyGTYPTEILSZCITR-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.88
Rot. Bonds4

About 2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid

2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 79441166) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
PubChem CID79441166
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
SMILESCn1ncnc1CC(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C12H12ClN3O2/c1-16-11(14-7-15-16)6-10(12(17)18)8-3-2-4-9(13)5-8/h2-5,7,10H,6H2,1H3,(H,17,18)
InChIKeyGTYPTEILSZCITR-UHFFFAOYSA-N
XLogP1.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 79440777
2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 79443116
2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 79434797
1-(3-chlorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 66146410
2-(3-chlorophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid
CID 79431093
2-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoic acid
CID 117243308
2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
CID 79430522
2-(3-chlorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
CID 79440259
2-(3-chlorophenyl)-5-methylhex-4-enoic acid
CID 79440640
3-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)propanoic acid
CID 79440338
2-(3-chlorophenyl)-6-methylheptanoic acid
CID 83158941
3-(3-chlorophenoxy)-N-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine
CID 105159384

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid (CID 79441166) is 2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid is Cn1ncnc1CC(C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is GTYPTEILSZCITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-16-11(14-7-15-16)6-10(12(17)18)8-3-2-4-9(13)5-8/h2-5,7,10H,6H2,1H3,(H,17,18).
What are the key properties of 2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid?
2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 265.70 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 79441166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).