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

C13H15N3O2 — CID 62697589

IUPAC2-methyl-3-(2-methyl-1,2,4-triazol-3-yl)-2-phenylpropanoic acid
SMILESCn1ncnc1CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H15N3O2/c1-13(12(17)18,10-6-4-3-5-7-10)8-11-14-9-15-16(11)2/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeyOIPKBTTWEOGKMO-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.40
Rot. Bonds4

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

2-methyl-3-(2-methyl-1,2,4-triazol-3-yl)-2-phenylpropanoic acid (PubChem CID 62697589) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-methyl-3-(2-methyl-1,2,4-triazol-3-yl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-methyl-1,2,4-triazol-3-yl)-2-phenylpropanoic acid
PubChem CID62697589
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-methyl-3-(2-methyl-1,2,4-triazol-3-yl)-2-phenylpropanoic acid
SMILESCn1ncnc1CC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H15N3O2/c1-13(12(17)18,10-6-4-3-5-7-10)8-11-14-9-15-16(11)2/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeyOIPKBTTWEOGKMO-UHFFFAOYSA-N
XLogP1.40
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methyl-1,2,4-triazol-3-yl)-2-phenylpropanoic acid?
The IUPAC name of 2-methyl-3-(2-methyl-1,2,4-triazol-3-yl)-2-phenylpropanoic acid (CID 62697589) is 2-methyl-3-(2-methyl-1,2,4-triazol-3-yl)-2-phenylpropanoic acid.
What is the SMILES notation for 2-methyl-3-(2-methyl-1,2,4-triazol-3-yl)-2-phenylpropanoic acid?
The canonical SMILES for 2-methyl-3-(2-methyl-1,2,4-triazol-3-yl)-2-phenylpropanoic acid is Cn1ncnc1CC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-methyl-3-(2-methyl-1,2,4-triazol-3-yl)-2-phenylpropanoic acid?
The InChIKey is OIPKBTTWEOGKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-13(12(17)18,10-6-4-3-5-7-10)8-11-14-9-15-16(11)2/h3-7,9H,8H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-3-(2-methyl-1,2,4-triazol-3-yl)-2-phenylpropanoic acid?
2-methyl-3-(2-methyl-1,2,4-triazol-3-yl)-2-phenylpropanoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methyl-1,2,4-triazol-3-yl)-2-phenylpropanoic acid is sourced from PubChem (CID 62697589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).