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

C16H21N3O2 — CID 79423998

IUPAC2-(2-methylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCc1ccccc1C(Cc1ncnn1CC(C)C)C(=O)O
InChIInChI=1S/C16H21N3O2/c1-11(2)9-19-15(17-10-18-19)8-14(16(20)21)13-7-5-4-6-12(13)3/h4-7,10-11,14H,8-9H2,1-3H3,(H,20,21)
InChIKeyCADVSQSPSAGZJE-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.65
Rot. Bonds6

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

2-(2-methylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 79423998) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(2-methylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-(2-methylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID79423998
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-(2-methylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCc1ccccc1C(Cc1ncnn1CC(C)C)C(=O)O
InChIInChI=1S/C16H21N3O2/c1-11(2)9-19-15(17-10-18-19)8-14(16(20)21)13-7-5-4-6-12(13)3/h4-7,10-11,14H,8-9H2,1-3H3,(H,20,21)
InChIKeyCADVSQSPSAGZJE-UHFFFAOYSA-N
XLogP2.65
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.65
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]propanoic acid
CID 79430522
5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 66049674
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one
CID 105110644
1-(3-chloro-2-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 107103397
5-hydroxy-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pentan-2-one
CID 103343846
(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
1-(2,5-dimethylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol
CID 115814360
5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylic acid
CID 79794957
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one
CID 105110656
1-(2-bromo-3-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 115814180
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-phenylpentan-2-amine
CID 105000015

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 2-(2-methylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid (CID 79423998) is 2-(2-methylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 2-(2-methylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 2-(2-methylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid is Cc1ccccc1C(Cc1ncnn1CC(C)C)C(=O)O.
What is the InChIKey of 2-(2-methylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is CADVSQSPSAGZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(2)9-19-15(17-10-18-19)8-14(16(20)21)13-7-5-4-6-12(13)3/h4-7,10-11,14H,8-9H2,1-3H3,(H,20,21).
What are the key properties of 2-(2-methylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid?
2-(2-methylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 79423998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).