1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one

C13H14N4O — CID 645891

IUPAC1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ncnn1-c1ccccc1
InChIInChI=1S/C13H14N4O/c18-13-7-4-8-16(13)9-12-14-10-15-17(12)11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2
InChIKeyVQUHWQZLHDKXLR-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.39
Rot. Bonds3

About 1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one

1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one (PubChem CID 645891) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one
PubChem CID645891
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ncnn1-c1ccccc1
InChIInChI=1S/C13H14N4O/c18-13-7-4-8-16(13)9-12-14-10-15-17(12)11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2
InChIKeyVQUHWQZLHDKXLR-UHFFFAOYSA-N
XLogP1.39
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-((1-Phenyl-1H-1,2,4-triazol-5-yl)methyl)-2-pyrrolidinylidene)cyanamide
CID 3074553
(1-((3-Methyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl)-2-pyrrolidinylidene)cyanamide
CID 759769
(4-phenyl-4H-1,2,4-triazol-3-yl)methanamine
CID 24701192
N-phenyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
CID 1473649
US11059809, Example 3
CID 137367609
N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]cyclopentanecarboxamide
CID 40148143
N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]cyclopropanecarboxamide
CID 40148144
1-(cyclopropylmethyl)-5-oxo-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxamide
CID 51079714
4-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine-1,4-dicarboxamide
CID 53522737
1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]quinoxalin-2(1H)-one
CID 72874806
1-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]quinoxalin-2(1H)-one
CID 72912189
N-(2,5-Difluorophenyl)-2-(4-phenyl-4H-1,2,4-triazol-3-YL)pyrrolidine-1-carboxamide
CID 124037942

Frequently Asked Questions

What is the IUPAC name of 1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one (CID 645891) is 1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one is O=C1CCCN1Cc1ncnn1-c1ccccc1.
What is the InChIKey of 1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one?
The InChIKey is VQUHWQZLHDKXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c18-13-7-4-8-16(13)9-12-14-10-15-17(12)11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2.
What are the key properties of 1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one?
1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one has a molecular weight of 242.28 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 645891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).