1-benzyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide

C21H21N5O2 — CID 648840

IUPAC1-benzyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2=O)cc1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C21H21N5O2/c27-20-7-4-12-26(20)18-10-8-16(9-11-18)13-22-21(28)19-15-25(24-23-19)14-17-5-2-1-3-6-17/h1-3,5-6,8-11,15H,4,7,12-14H2,(H,22,28)
InChIKeyZLMWCTFQHSTCRF-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.38
Rot. Bonds6

About 1-benzyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide

1-benzyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 648840) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-benzyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide
PubChem CID648840
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name1-benzyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2=O)cc1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C21H21N5O2/c27-20-7-4-12-26(20)18-10-8-16(9-11-18)13-22-21(28)19-15-25(24-23-19)14-17-5-2-1-3-6-17/h1-3,5-6,8-11,15H,4,7,12-14H2,(H,22,28)
InChIKeyZLMWCTFQHSTCRF-UHFFFAOYSA-N
XLogP2.38
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide (CID 648840) is 1-benzyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide is O=C(NCc1ccc(N2CCCC2=O)cc1)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is ZLMWCTFQHSTCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c27-20-7-4-12-26(20)18-10-8-16(9-11-18)13-22-21(28)19-15-25(24-23-19)14-17-5-2-1-3-6-17/h1-3,5-6,8-11,15H,4,7,12-14H2,(H,22,28).
What are the key properties of 1-benzyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide?
1-benzyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 648840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).