dibenzyl 5-methyltriazole-2,4-dicarboxylate

C19H17N3O4 — CID 134511510

IUPACdibenzyl 5-methyltriazole-2,4-dicarboxylate
SMILESCc1nn(C(=O)OCc2ccccc2)nc1C(=O)OCc1ccccc1
InChIInChI=1S/C19H17N3O4/c1-14-17(18(23)25-12-15-8-4-2-5-9-15)21-22(20-14)19(24)26-13-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3
InChIKeyCBRPRGOUWNJDEL-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.13
Rot. Bonds5

About dibenzyl 5-methyltriazole-2,4-dicarboxylate

dibenzyl 5-methyltriazole-2,4-dicarboxylate (PubChem CID 134511510) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is dibenzyl 5-methyltriazole-2,4-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 5-methyltriazole-2,4-dicarboxylate
PubChem CID134511510
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Namedibenzyl 5-methyltriazole-2,4-dicarboxylate
SMILESCc1nn(C(=O)OCc2ccccc2)nc1C(=O)OCc1ccccc1
InChIInChI=1S/C19H17N3O4/c1-14-17(18(23)25-12-15-8-4-2-5-9-15)21-22(20-14)19(24)26-13-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3
InChIKeyCBRPRGOUWNJDEL-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tetrabenzyl 6-methylpyridine-2,3,4,5-tetracarboxylate
CID 126657451
dibenzyl 4,5-dimethylimidazole-1,2-dicarboxylate
CID 134511478
benzyl 3-iodo-6-methyl-1,2,4-triazine-5-carboxylate
CID 126639292
3-O-benzyl 4-O-tert-butyl 1,5-dimethylpyrazole-3,4-dicarboxylate
CID 121281539
benzyl 4,5-bis(ethenyl)-6-methylpyridazine-3-carboxylate
CID 134553199
benzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate
CID 86747625
benzyl 1-(2-hydroxyethyl)-5-methyltriazole-4-carboxylate
CID 103114564
dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
CID 170190396
benzyl benzoate
CID 2345
benzyl 1-(3-amino-3-oxopropyl)-5-methyltriazole-4-carboxylate
CID 103114532
tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate
CID 167060658
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513

Frequently Asked Questions

What is the IUPAC name of dibenzyl 5-methyltriazole-2,4-dicarboxylate?
The IUPAC name of dibenzyl 5-methyltriazole-2,4-dicarboxylate (CID 134511510) is dibenzyl 5-methyltriazole-2,4-dicarboxylate.
What is the SMILES notation for dibenzyl 5-methyltriazole-2,4-dicarboxylate?
The canonical SMILES for dibenzyl 5-methyltriazole-2,4-dicarboxylate is Cc1nn(C(=O)OCc2ccccc2)nc1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 5-methyltriazole-2,4-dicarboxylate?
The InChIKey is CBRPRGOUWNJDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-14-17(18(23)25-12-15-8-4-2-5-9-15)21-22(20-14)19(24)26-13-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3.
What are the key properties of dibenzyl 5-methyltriazole-2,4-dicarboxylate?
dibenzyl 5-methyltriazole-2,4-dicarboxylate has a molecular weight of 351.36 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 5-methyltriazole-2,4-dicarboxylate is sourced from PubChem (CID 134511510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).