[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

C22H22N4O4 — CID 3435927

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESO=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)NCC1CCCO1
InChIInChI=1S/C22H22N4O4/c27-19(23-14-18-12-7-13-29-18)15-30-22(28)20-24-21(16-8-3-1-4-9-16)26(25-20)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,23,27)
InChIKeyAWGYNGYCLHKORQ-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.39
Rot. Bonds7

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (PubChem CID 3435927) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
PubChem CID3435927
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
SMILESO=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)NCC1CCCO1
InChIInChI=1S/C22H22N4O4/c27-19(23-14-18-12-7-13-29-18)15-30-22(28)20-24-21(16-8-3-1-4-9-16)26(25-20)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,23,27)
InChIKeyAWGYNGYCLHKORQ-UHFFFAOYSA-N
XLogP2.39
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate (CID 3435927) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
The InChIKey is AWGYNGYCLHKORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c27-19(23-14-18-12-7-13-29-18)15-30-22(28)20-24-21(16-8-3-1-4-9-16)26(25-20)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,23,27).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 3435927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).