dibenzyl triazole-1,5-dicarboxylate

C18H15N3O4 — CID 170210626

IUPACdibenzyl triazole-1,5-dicarboxylate
SMILESO=C(OCc1ccccc1)c1cnnn1C(=O)OCc1ccccc1
InChIInChI=1S/C18H15N3O4/c22-17(24-12-14-7-3-1-4-8-14)16-11-19-20-21(16)18(23)25-13-15-9-5-2-6-10-15/h1-11H,12-13H2
InChIKeyGGGRRPGHCQXDLC-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.82
Rot. Bonds5

About dibenzyl triazole-1,5-dicarboxylate

dibenzyl triazole-1,5-dicarboxylate (PubChem CID 170210626) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is dibenzyl triazole-1,5-dicarboxylate.

Molecular Properties

Compound Namedibenzyl triazole-1,5-dicarboxylate
PubChem CID170210626
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Namedibenzyl triazole-1,5-dicarboxylate
SMILESO=C(OCc1ccccc1)c1cnnn1C(=O)OCc1ccccc1
InChIInChI=1S/C18H15N3O4/c22-17(24-12-14-7-3-1-4-8-14)16-11-19-20-21(16)18(23)25-13-15-9-5-2-6-10-15/h1-11H,12-13H2
InChIKeyGGGRRPGHCQXDLC-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dibenzyl pyridine-3,5-dicarboxylate
CID 71230133
benzyl benzoate
CID 2345
benzyl 5-(2-aminoethyl)tetrazole-1-carboxylate
CID 87871791
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 2H-azete-1-carboxylate
CID 140983848
2-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrole-1-carboxylic acid
CID 142778868
dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate
CID 146247812
dibenzyl 5-methyltriazole-2,4-dicarboxylate
CID 134511510
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3-methyl-5-(trifluoromethyl)pyrazole-1-carboxylate
CID 101178651
benzyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957539
benzyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61308860

Frequently Asked Questions

What is the IUPAC name of dibenzyl triazole-1,5-dicarboxylate?
The IUPAC name of dibenzyl triazole-1,5-dicarboxylate (CID 170210626) is dibenzyl triazole-1,5-dicarboxylate.
What is the SMILES notation for dibenzyl triazole-1,5-dicarboxylate?
The canonical SMILES for dibenzyl triazole-1,5-dicarboxylate is O=C(OCc1ccccc1)c1cnnn1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl triazole-1,5-dicarboxylate?
The InChIKey is GGGRRPGHCQXDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-17(24-12-14-7-3-1-4-8-14)16-11-19-20-21(16)18(23)25-13-15-9-5-2-6-10-15/h1-11H,12-13H2.
What are the key properties of dibenzyl triazole-1,5-dicarboxylate?
dibenzyl triazole-1,5-dicarboxylate has a molecular weight of 337.34 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl triazole-1,5-dicarboxylate is sourced from PubChem (CID 170210626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).