5-O-benzyl 3-O-methyl 1-(4-methylphenyl)-1,2,4-triazole-3,5-dicarboxylate

C19H17N3O4 — CID 102464991

IUPAC5-O-benzyl 3-O-methyl 1-(4-methylphenyl)-1,2,4-triazole-3,5-dicarboxylate
SMILESCOC(=O)c1nc(C(=O)OCc2ccccc2)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C19H17N3O4/c1-13-8-10-15(11-9-13)22-17(20-16(21-22)18(23)25-2)19(24)26-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyDSVPSWGLNBERHS-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.72
Rot. Bonds5

About 5-O-benzyl 3-O-methyl 1-(4-methylphenyl)-1,2,4-triazole-3,5-dicarboxylate

5-O-benzyl 3-O-methyl 1-(4-methylphenyl)-1,2,4-triazole-3,5-dicarboxylate (PubChem CID 102464991) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 5-O-benzyl 3-O-methyl 1-(4-methylphenyl)-1,2,4-triazole-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 3-O-methyl 1-(4-methylphenyl)-1,2,4-triazole-3,5-dicarboxylate
PubChem CID102464991
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name5-O-benzyl 3-O-methyl 1-(4-methylphenyl)-1,2,4-triazole-3,5-dicarboxylate
SMILESCOC(=O)c1nc(C(=O)OCc2ccccc2)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C19H17N3O4/c1-13-8-10-15(11-9-13)22-17(20-16(21-22)18(23)25-2)19(24)26-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyDSVPSWGLNBERHS-UHFFFAOYSA-N
XLogP2.72
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-O-benzyl 3-O-methyl 1-phenyl-1,2,4-triazole-3,5-dicarboxylate
CID 102464990
benzyl 1-methyl-4,5-bis(4-methylphenyl)imidazole-2-carboxylate
CID 10272079
methyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate
CID 142316753
benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 799986
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643
(4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 7184687
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate
CID 134511478
methyl 1-phenyl-4-(phenylmethoxycarbonylamino)pyrazole-3-carboxylate
CID 176705772
dibenzyl 1-methylimidazole-2,4-dicarboxylate
CID 139429649
benzyl 5-(bromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 138667259
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 3-O-methyl 1-(4-methylphenyl)-1,2,4-triazole-3,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 3-O-methyl 1-(4-methylphenyl)-1,2,4-triazole-3,5-dicarboxylate (CID 102464991) is 5-O-benzyl 3-O-methyl 1-(4-methylphenyl)-1,2,4-triazole-3,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 3-O-methyl 1-(4-methylphenyl)-1,2,4-triazole-3,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 3-O-methyl 1-(4-methylphenyl)-1,2,4-triazole-3,5-dicarboxylate is COC(=O)c1nc(C(=O)OCc2ccccc2)n(-c2ccc(C)cc2)n1.
What is the InChIKey of 5-O-benzyl 3-O-methyl 1-(4-methylphenyl)-1,2,4-triazole-3,5-dicarboxylate?
The InChIKey is DSVPSWGLNBERHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-13-8-10-15(11-9-13)22-17(20-16(21-22)18(23)25-2)19(24)26-12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3.
What are the key properties of 5-O-benzyl 3-O-methyl 1-(4-methylphenyl)-1,2,4-triazole-3,5-dicarboxylate?
5-O-benzyl 3-O-methyl 1-(4-methylphenyl)-1,2,4-triazole-3,5-dicarboxylate has a molecular weight of 351.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 3-O-methyl 1-(4-methylphenyl)-1,2,4-triazole-3,5-dicarboxylate is sourced from PubChem (CID 102464991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).