methyl 1-(3-methylphenyl)-5-oxo-2H-triazole-4-carboxylate

C11H11N3O3 — CID 4912828

IUPACmethyl 1-(3-methylphenyl)-5-oxo-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]n(-c2cccc(C)c2)c1=O
InChIInChI=1S/C11H11N3O3/c1-7-4-3-5-8(6-7)14-10(15)9(12-13-14)11(16)17-2/h3-6,13H,1-2H3
InChIKeyCTUPVJZXHGCUAG-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.66
Rot. Bonds2

About methyl 1-(3-methylphenyl)-5-oxo-2H-triazole-4-carboxylate

methyl 1-(3-methylphenyl)-5-oxo-2H-triazole-4-carboxylate (PubChem CID 4912828) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is methyl 1-(3-methylphenyl)-5-oxo-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methylphenyl)-5-oxo-2H-triazole-4-carboxylate
PubChem CID4912828
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Namemethyl 1-(3-methylphenyl)-5-oxo-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]n(-c2cccc(C)c2)c1=O
InChIInChI=1S/C11H11N3O3/c1-7-4-3-5-8(6-7)14-10(15)9(12-13-14)11(16)17-2/h3-6,13H,1-2H3
InChIKeyCTUPVJZXHGCUAG-UHFFFAOYSA-N
XLogP0.66
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

AZ-32S-methyl-ester
CID 58432791
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylate
CID 2726365
methyl 5-hydroxy-1-phenyl-1H-1,2,3-triazole-4-carboxylate
CID 4912827
5-Hydroxy-1-(p-tolyl)triazole-4-carboxamide
CID 388584
Methyl 5-hydroxy-1-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxylate
CID 16765272
Methyl 6-bromo-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazine-2-carboxylate
CID 58432788
Methyl 6-iodo-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazine-2-carboxylate
CID 66738777
[5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazol-3-yl] acetate
CID 152633542
methyl 1-(4-fluorophenyl)-5-hydroxy-1H-1,2,3-triazole-4-carboxylate
CID 4912829
Methyl 4-amino-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 14638828
3-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-2H-oxadiazol-3-ium-4-carboxamide
CID 53290328
Methyl 3-(4-fluoro-3-methylanilino)-3-oxopropanoate
CID 115174097

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methylphenyl)-5-oxo-2H-triazole-4-carboxylate?
The IUPAC name of methyl 1-(3-methylphenyl)-5-oxo-2H-triazole-4-carboxylate (CID 4912828) is methyl 1-(3-methylphenyl)-5-oxo-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 1-(3-methylphenyl)-5-oxo-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 1-(3-methylphenyl)-5-oxo-2H-triazole-4-carboxylate is COC(=O)c1n[nH]n(-c2cccc(C)c2)c1=O.
What is the InChIKey of methyl 1-(3-methylphenyl)-5-oxo-2H-triazole-4-carboxylate?
The InChIKey is CTUPVJZXHGCUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-7-4-3-5-8(6-7)14-10(15)9(12-13-14)11(16)17-2/h3-6,13H,1-2H3.
What are the key properties of methyl 1-(3-methylphenyl)-5-oxo-2H-triazole-4-carboxylate?
methyl 1-(3-methylphenyl)-5-oxo-2H-triazole-4-carboxylate has a molecular weight of 233.23 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methylphenyl)-5-oxo-2H-triazole-4-carboxylate is sourced from PubChem (CID 4912828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).