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

C14H17N3O3 — CID 3699470

IUPACmethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1nc(C)n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C14H17N3O3/c1-9-5-7-12(8-6-9)16-11(3)15-17(14(16)19)10(2)13(18)20-4/h5-8,10H,1-4H3
InChIKeyQGWOQSPWTNEYJP-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.38
Rot. Bonds3

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

methyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoate (PubChem CID 3699470) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoate
PubChem CID3699470
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1nc(C)n(-c2ccc(C)cc2)c1=O
InChIInChI=1S/C14H17N3O3/c1-9-5-7-12(8-6-9)16-11(3)15-17(14(16)19)10(2)13(18)20-4/h5-8,10H,1-4H3
InChIKeyQGWOQSPWTNEYJP-UHFFFAOYSA-N
XLogP1.38
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
Ethyl 4-(4-fluorophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazole-1-acetate
CID 1482012
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-(4-methylphenyl)-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 134792094
7-(2-methoxyacetyl)-2-(4-methylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 134795347
Ethyl 3,8-diacetyl-1,6-bis(4-methylphenyl)-5,8a-dihydro-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-carboxylate
CID 139248658
2-Benzyl-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
CID 3652186

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoate?
The IUPAC name of methyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoate (CID 3699470) is methyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoate is COC(=O)C(C)n1nc(C)n(-c2ccc(C)cc2)c1=O.
What is the InChIKey of methyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoate?
The InChIKey is QGWOQSPWTNEYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9-5-7-12(8-6-9)16-11(3)15-17(14(16)19)10(2)13(18)20-4/h5-8,10H,1-4H3.
What are the key properties of methyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoate?
methyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoate has a molecular weight of 275.31 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]propanoate is sourced from PubChem (CID 3699470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).