dimethyl 1-(3,4-dimethylphenyl)triazole-4,5-dicarboxylate

C14H15N3O4 — CID 7184649

IUPACdimethyl 1-(3,4-dimethylphenyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(-c2ccc(C)c(C)c2)c1C(=O)OC
InChIInChI=1S/C14H15N3O4/c1-8-5-6-10(7-9(8)2)17-12(14(19)21-4)11(15-16-17)13(18)20-3/h5-7H,1-4H3
InChIKeyDRZRPLRVOIALGK-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.46
Rot. Bonds3

About dimethyl 1-(3,4-dimethylphenyl)triazole-4,5-dicarboxylate

dimethyl 1-(3,4-dimethylphenyl)triazole-4,5-dicarboxylate (PubChem CID 7184649) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is dimethyl 1-(3,4-dimethylphenyl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3,4-dimethylphenyl)triazole-4,5-dicarboxylate
PubChem CID7184649
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Namedimethyl 1-(3,4-dimethylphenyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(-c2ccc(C)c(C)c2)c1C(=O)OC
InChIInChI=1S/C14H15N3O4/c1-8-5-6-10(7-9(8)2)17-12(14(19)21-4)11(15-16-17)13(18)20-3/h5-7H,1-4H3
InChIKeyDRZRPLRVOIALGK-UHFFFAOYSA-N
XLogP1.46
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate
CID 7184652
methyl 5-amino-1-(3,4-dimethylphenyl)-2-methylimidazole-4-carboxylate
CID 103544306
1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858321
methyl 5-amino-1-(3-methylphenyl)triazole-4-carboxylate
CID 4912897
methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate
CID 13135877
methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 94068963
(4-fluorophenyl)methyl 1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxylate
CID 50763836
dimethyl 1-(5-phenyl-1H-pyrazol-3-yl)triazole-4,5-dicarboxylate
CID 10568190
N-cycloheptyl-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46858317
1-(3,4-dimethylphenyl)-5-methyl-N-(5-methyl-1,2-oxazol-3-yl)triazole-4-carboxamide
CID 16648808
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
5-(5-amino-4-methoxycarbonyltriazol-1-yl)-2-chlorobenzoic acid
CID 82197864

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3,4-dimethylphenyl)triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(3,4-dimethylphenyl)triazole-4,5-dicarboxylate (CID 7184649) is dimethyl 1-(3,4-dimethylphenyl)triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3,4-dimethylphenyl)triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(3,4-dimethylphenyl)triazole-4,5-dicarboxylate is COC(=O)c1nnn(-c2ccc(C)c(C)c2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(3,4-dimethylphenyl)triazole-4,5-dicarboxylate?
The InChIKey is DRZRPLRVOIALGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-8-5-6-10(7-9(8)2)17-12(14(19)21-4)11(15-16-17)13(18)20-3/h5-7H,1-4H3.
What are the key properties of dimethyl 1-(3,4-dimethylphenyl)triazole-4,5-dicarboxylate?
dimethyl 1-(3,4-dimethylphenyl)triazole-4,5-dicarboxylate has a molecular weight of 289.29 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3,4-dimethylphenyl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 7184649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).