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

C15H18ClN3O2 — CID 79430522

IUPAC2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCC(C)Cn1ncnc1CC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClN3O2/c1-10(2)8-19-14(17-9-18-19)7-13(15(20)21)11-3-5-12(16)6-4-11/h3-6,9-10,13H,7-8H2,1-2H3,(H,20,21)
InChIKeyGNWOTIKLKVKIAE-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.00
Rot. Bonds6

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

2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 79430522) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID79430522
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCC(C)Cn1ncnc1CC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClN3O2/c1-10(2)8-19-14(17-9-18-19)7-13(15(20)21)11-3-5-12(16)6-4-11/h3-6,9-10,13H,7-8H2,1-2H3,(H,20,21)
InChIKeyGNWOTIKLKVKIAE-UHFFFAOYSA-N
XLogP3.00
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine
CID 79441588
2-(2-methylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
CID 79423998
(1R)-1-(4-chlorophenyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 81353293
1-(4-chlorophenoxy)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine
CID 105160739
2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 79434797
5-(3-chloro-2-methyl-3-phenylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 104846419
5-hydroxy-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-2-one
CID 103343846
1-(3-bromo-4-chlorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 115566519
1-(3-chloro-4-iodophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 103216914
(2S)-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid
CID 83195321
2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 66059154
2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 79441166

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid (CID 79430522) is 2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid is CC(C)Cn1ncnc1CC(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is GNWOTIKLKVKIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-10(2)8-19-14(17-9-18-19)7-13(15(20)21)11-3-5-12(16)6-4-11/h3-6,9-10,13H,7-8H2,1-2H3,(H,20,21).
What are the key properties of 2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid?
2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 307.78 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 79430522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).