1-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one

C14H16N4O — CID 95046386

IUPAC1-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one
SMILESC[C@@H](c1nc(-c2ccccc2)n[nH]1)N1CCCC1=O
InChIInChI=1S/C14H16N4O/c1-10(18-9-5-8-12(18)19)13-15-14(17-16-13)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,15,16,17)/t10-/m0/s1
InChIKeyYWOZJBZYVLSGTP-JTQLQIEISA-N
MW256.31 g/mol
LogP2.16
Rot. Bonds3

About 1-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one

1-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one (PubChem CID 95046386) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one
PubChem CID95046386
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name1-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one
SMILESC[C@@H](c1nc(-c2ccccc2)n[nH]1)N1CCCC1=O
InChIInChI=1S/C14H16N4O/c1-10(18-9-5-8-12(18)19)13-15-14(17-16-13)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,15,16,17)/t10-/m0/s1
InChIKeyYWOZJBZYVLSGTP-JTQLQIEISA-N
XLogP2.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one (CID 95046386) is 1-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one is C[C@@H](c1nc(-c2ccccc2)n[nH]1)N1CCCC1=O.
What is the InChIKey of 1-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one?
The InChIKey is YWOZJBZYVLSGTP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N4O/c1-10(18-9-5-8-12(18)19)13-15-14(17-16-13)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,15,16,17)/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one?
1-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one has a molecular weight of 256.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 95046386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).