(3S)-3-[methyl-[(1-phenyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpyrrolidin-2-one

C20H21N5O — CID 124516406

IUPAC(3S)-3-[methyl-[(1-phenyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpyrrolidin-2-one
SMILESCN(Cc1ncn(-c2ccccc2)n1)[C@H]1CCN(c2ccccc2)C1=O
InChIInChI=1S/C20H21N5O/c1-23(14-19-21-15-25(22-19)17-10-6-3-7-11-17)18-12-13-24(20(18)26)16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3/t18-/m0/s1
InChIKeyWCYBGMXGRKVWMT-SFHVURJKSA-N
MW347.42 g/mol
LogP2.50
Rot. Bonds5

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

(3S)-3-[methyl-[(1-phenyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpyrrolidin-2-one (PubChem CID 124516406) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is (3S)-3-[methyl-[(1-phenyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[methyl-[(1-phenyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpyrrolidin-2-one
PubChem CID124516406
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name(3S)-3-[methyl-[(1-phenyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpyrrolidin-2-one
SMILESCN(Cc1ncn(-c2ccccc2)n1)[C@H]1CCN(c2ccccc2)C1=O
InChIInChI=1S/C20H21N5O/c1-23(14-19-21-15-25(22-19)17-10-6-3-7-11-17)18-12-13-24(20(18)26)16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3/t18-/m0/s1
InChIKeyWCYBGMXGRKVWMT-SFHVURJKSA-N
XLogP2.50
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[methyl-[(1-phenyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[methyl-[(1-phenyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpyrrolidin-2-one (CID 124516406) is (3S)-3-[methyl-[(1-phenyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[methyl-[(1-phenyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[methyl-[(1-phenyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpyrrolidin-2-one is CN(Cc1ncn(-c2ccccc2)n1)[C@H]1CCN(c2ccccc2)C1=O.
What is the InChIKey of (3S)-3-[methyl-[(1-phenyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpyrrolidin-2-one?
The InChIKey is WCYBGMXGRKVWMT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N5O/c1-23(14-19-21-15-25(22-19)17-10-6-3-7-11-17)18-12-13-24(20(18)26)16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-3-[methyl-[(1-phenyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpyrrolidin-2-one?
(3S)-3-[methyl-[(1-phenyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpyrrolidin-2-one has a molecular weight of 347.42 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[methyl-[(1-phenyl-1,2,4-triazol-3-yl)methyl]amino]-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 124516406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).