2-methyl-3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid

C13H15N3O2 — CID 82513590

IUPAC2-methyl-3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
SMILESCc1ncn(-c2ccc(CC(C)C(=O)O)cc2)n1
InChIInChI=1S/C13H15N3O2/c1-9(13(17)18)7-11-3-5-12(6-4-11)16-8-14-10(2)15-16/h3-6,8-9H,7H2,1-2H3,(H,17,18)
InChIKeyUGTMUGRFQPILBH-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.84
Rot. Bonds4

About 2-methyl-3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid

2-methyl-3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid (PubChem CID 82513590) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-methyl-3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
PubChem CID82513590
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-methyl-3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
SMILESCc1ncn(-c2ccc(CC(C)C(=O)O)cc2)n1
InChIInChI=1S/C13H15N3O2/c1-9(13(17)18)7-11-3-5-12(6-4-11)16-8-14-10(2)15-16/h3-6,8-9H,7H2,1-2H3,(H,17,18)
InChIKeyUGTMUGRFQPILBH-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513032
2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513030
2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82514550
3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid
CID 82514060
ethane;1-(4-ethylphenyl)-3-methyl-1,2,4-triazole
CID 142333133
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid
CID 82512928
ethyl 2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate
CID 90439626
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
3-[4-[2-(2,5-dimethylpyrrol-1-yl)ethoxy]phenyl]-2-methylpropanoic acid
CID 23591487

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid (CID 82513590) is 2-methyl-3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid is Cc1ncn(-c2ccc(CC(C)C(=O)O)cc2)n1.
What is the InChIKey of 2-methyl-3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid?
The InChIKey is UGTMUGRFQPILBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9(13(17)18)7-11-3-5-12(6-4-11)16-8-14-10(2)15-16/h3-6,8-9H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid?
2-methyl-3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 82513590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).