2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoic acid

C13H15N3O3 — CID 3740433

IUPAC2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoic acid
SMILESCc1ccc(-n2c(C)nn(C(C)C(=O)O)c2=O)cc1
InChIInChI=1S/C13H15N3O3/c1-8-4-6-11(7-5-8)15-10(3)14-16(13(15)19)9(2)12(17)18/h4-7,9H,1-3H3,(H,17,18)
InChIKeyMCMKWNOWBZBRAE-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.30
Rot. Bonds3

About 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoic acid

2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoic acid (PubChem CID 3740433) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoic acid
PubChem CID3740433
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoic acid
SMILESCc1ccc(-n2c(C)nn(C(C)C(=O)O)c2=O)cc1
InChIInChI=1S/C13H15N3O3/c1-8-4-6-11(7-5-8)15-10(3)14-16(13(15)19)9(2)12(17)18/h4-7,9H,1-3H3,(H,17,18)
InChIKeyMCMKWNOWBZBRAE-UHFFFAOYSA-N
XLogP1.30
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopropylmethyl)-5-methyl-4-(4-methylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 1473436
2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3843972
ethyl 2-[4-(2,6-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate
CID 4252441
ethyl 2-{4-[4-(tert-butyl)phenyl]-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetate
CID 1487796
ethyl 2-[4-(4-isopropylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate
CID 3617290
ethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate
CID 1473435
ethyl 2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetate
CID 1473442
methyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]propanoate
CID 3699470
2-[3-Ethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]acetic acid
CID 15085469
3-(Hydroxymethyl)-4-isopropyl-1-(4-(trifluoromethyl)phenyl)-1H-1,2,4-triazol-5(4H)-one
CID 53421537
4-Isopropyl-5-oxo-1-(4-trifluoromethyl-phenyl)-4,5-dihydro-1H-[1,2,4]triazole-3-carbaldehyde
CID 59287406
Methyl 1-(2-fluoro-4-methylphenyl)-5-oxo-4-propan-2-yl-1,2,4-triazole-3-carboxylate
CID 117764726

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoic acid?
The IUPAC name of 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoic acid (CID 3740433) is 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoic acid?
The canonical SMILES for 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoic acid is Cc1ccc(-n2c(C)nn(C(C)C(=O)O)c2=O)cc1.
What is the InChIKey of 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoic acid?
The InChIKey is MCMKWNOWBZBRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8-4-6-11(7-5-8)15-10(3)14-16(13(15)19)9(2)12(17)18/h4-7,9H,1-3H3,(H,17,18).
What are the key properties of 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoic acid?
2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoic acid is sourced from PubChem (CID 3740433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).