dimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate

C15H15N3O5 — CID 50927871

IUPACdimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)c2ccc(C)cc2)c1C(=O)OC
InChIInChI=1S/C15H15N3O5/c1-9-4-6-10(7-5-9)11(19)8-18-13(15(21)23-3)12(16-17-18)14(20)22-2/h4-7H,8H2,1-3H3
InChIKeyTWLYHIFTNYQJMU-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.04
Rot. Bonds5

About dimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate

dimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 50927871) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is dimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID50927871
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Namedimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)c2ccc(C)cc2)c1C(=O)OC
InChIInChI=1S/C15H15N3O5/c1-9-4-6-10(7-5-9)11(19)8-18-13(15(21)23-3)12(16-17-18)14(20)22-2/h4-7H,8H2,1-3H3
InChIKeyTWLYHIFTNYQJMU-UHFFFAOYSA-N
XLogP1.04
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 1-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 122171962
dimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 4208144
dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 50927884
methyl 5-chloro-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 170267219
dimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 15994870
dimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate
CID 12005381
dimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 20852202
dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 4208435
dimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate
CID 14223190
N-[4-[2-[5-(4-methylphenyl)tetrazol-1-yl]acetyl]phenyl]acetamide
CID 9421405
diethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 6619290
methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 103118104

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate (CID 50927871) is dimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate is COC(=O)c1nnn(CC(=O)c2ccc(C)cc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is TWLYHIFTNYQJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-9-4-6-10(7-5-9)11(19)8-18-13(15(21)23-3)12(16-17-18)14(20)22-2/h4-7H,8H2,1-3H3.
What are the key properties of dimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate?
dimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 317.30 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 50927871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).