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

C12H13N3O3 — CID 94830102

IUPACmethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C12H13N3O3/c1-8-3-5-9(6-4-8)7-15-11(16)10(13-14-15)12(17)18-2/h3-6,14H,7H2,1-2H3
InChIKeyGWEMNSCPKFGBAC-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.71
Rot. Bonds3

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

methyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate (PubChem CID 94830102) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
PubChem CID94830102
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Namemethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
SMILESCOC(=O)c1n[nH]n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C12H13N3O3/c1-8-3-5-9(6-4-8)7-15-11(16)10(13-14-15)12(17)18-2/h3-6,14H,7H2,1-2H3
InChIKeyGWEMNSCPKFGBAC-UHFFFAOYSA-N
XLogP0.71
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate
CID 159608029
methyl 5-chloro-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 170267219
methyl 1-methyl-5-oxo-2H-triazole-4-carboxylate
CID 2043162
methyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate
CID 63271259
methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 103118104
4,5-dimethyl-2-[(4-methylphenyl)methyl]-1H-pyrazol-3-one
CID 22769181
methyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate
CID 121323995
methyl 2-formyl-1-[(4-methylphenyl)methyl]pyrrole-3-carboxylate
CID 84618010
methyl 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxylate
CID 14305239
methyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate
CID 130267404
methyl 1-benzyl-4-(4-methylphenyl)-2-oxopyridine-3-carboxylate
CID 57399106
methyl 3-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 125461575

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate?
The IUPAC name of methyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate (CID 94830102) is methyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate is COC(=O)c1n[nH]n(Cc2ccc(C)cc2)c1=O.
What is the InChIKey of methyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate?
The InChIKey is GWEMNSCPKFGBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8-3-5-9(6-4-8)7-15-11(16)10(13-14-15)12(17)18-2/h3-6,14H,7H2,1-2H3.
What are the key properties of methyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate?
methyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-methylphenyl)methyl]-5-oxo-2H-triazole-4-carboxylate is sourced from PubChem (CID 94830102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).