5-O-benzyl 3-O-methyl 1-phenyl-1,2,4-triazole-3,5-dicarboxylate

C18H15N3O4 — CID 102464990

IUPAC5-O-benzyl 3-O-methyl 1-phenyl-1,2,4-triazole-3,5-dicarboxylate
SMILESCOC(=O)c1nc(C(=O)OCc2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C18H15N3O4/c1-24-17(22)15-19-16(21(20-15)14-10-6-3-7-11-14)18(23)25-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeyADCWQPVICHISMD-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.41
Rot. Bonds5

About 5-O-benzyl 3-O-methyl 1-phenyl-1,2,4-triazole-3,5-dicarboxylate

5-O-benzyl 3-O-methyl 1-phenyl-1,2,4-triazole-3,5-dicarboxylate (PubChem CID 102464990) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 5-O-benzyl 3-O-methyl 1-phenyl-1,2,4-triazole-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 3-O-methyl 1-phenyl-1,2,4-triazole-3,5-dicarboxylate
PubChem CID102464990
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name5-O-benzyl 3-O-methyl 1-phenyl-1,2,4-triazole-3,5-dicarboxylate
SMILESCOC(=O)c1nc(C(=O)OCc2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C18H15N3O4/c1-24-17(22)15-19-16(21(20-15)14-10-6-3-7-11-14)18(23)25-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeyADCWQPVICHISMD-UHFFFAOYSA-N
XLogP2.41
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-O-benzyl 3-O-methyl 1-(4-methylphenyl)-1,2,4-triazole-3,5-dicarboxylate
CID 102464991
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643
methyl 1-phenyl-4-(phenylmethoxycarbonylamino)pyrazole-3-carboxylate
CID 176705772
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate
CID 142316753
dibenzyl 1-methylimidazole-2,4-dicarboxylate
CID 139429649
3-O-benzyl 5-O-methyl 1-methylpyrazole-3,5-dicarboxylate
CID 10956696
benzyl 5-(bromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 138667259
benzyl 5-(dibromomethyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 155058357
(3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576440
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 799986

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 3-O-methyl 1-phenyl-1,2,4-triazole-3,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 3-O-methyl 1-phenyl-1,2,4-triazole-3,5-dicarboxylate (CID 102464990) is 5-O-benzyl 3-O-methyl 1-phenyl-1,2,4-triazole-3,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 3-O-methyl 1-phenyl-1,2,4-triazole-3,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 3-O-methyl 1-phenyl-1,2,4-triazole-3,5-dicarboxylate is COC(=O)c1nc(C(=O)OCc2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of 5-O-benzyl 3-O-methyl 1-phenyl-1,2,4-triazole-3,5-dicarboxylate?
The InChIKey is ADCWQPVICHISMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-24-17(22)15-19-16(21(20-15)14-10-6-3-7-11-14)18(23)25-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3.
What are the key properties of 5-O-benzyl 3-O-methyl 1-phenyl-1,2,4-triazole-3,5-dicarboxylate?
5-O-benzyl 3-O-methyl 1-phenyl-1,2,4-triazole-3,5-dicarboxylate has a molecular weight of 337.34 g/mol, XLogP of 2.41, 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-phenyl-1,2,4-triazole-3,5-dicarboxylate is sourced from PubChem (CID 102464990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).