4-hydroxy-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one

C13H14N4O2 — CID 168703875

IUPAC4-hydroxy-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(O)CN1c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C13H14N4O2/c18-12-5-13(19)17(7-12)11-3-1-10(2-4-11)6-16-9-14-8-15-16/h1-4,8-9,12,18H,5-7H2
InChIKeyAQGFSWRHCPKTCS-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.42
Rot. Bonds3

About 4-hydroxy-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one

4-hydroxy-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one (PubChem CID 168703875) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 4-hydroxy-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-hydroxy-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
PubChem CID168703875
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name4-hydroxy-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(O)CN1c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C13H14N4O2/c18-12-5-13(19)17(7-12)11-3-1-10(2-4-11)6-16-9-14-8-15-16/h1-4,8-9,12,18H,5-7H2
InChIKeyAQGFSWRHCPKTCS-UHFFFAOYSA-N
XLogP0.42
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(bromomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168506098
4-(aminomethyl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168661198
S-[[5-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168668771
methyl 5-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxylate
CID 168695275
4-hydroxy-1-[4-(methoxymethyl)phenyl]pyrrolidin-2-one
CID 168702249
4-(1,2,4-triazol-1-ylmethyl)aniline
CID 821219
1-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-hydroxypyrrolidin-2-one
CID 168703987
5-oxo-1-[4-(pyrazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 168698340
(3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 29128951
(3R)-1-[(4-chlorophenyl)methyl]-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 29128462
1-(3,4-dimethoxyphenyl)-5-oxo-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55751622
4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703419

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-hydroxy-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one (CID 168703875) is 4-hydroxy-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-hydroxy-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-hydroxy-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one is O=C1CC(O)CN1c1ccc(Cn2cncn2)cc1.
What is the InChIKey of 4-hydroxy-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one?
The InChIKey is AQGFSWRHCPKTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c18-12-5-13(19)17(7-12)11-3-1-10(2-4-11)6-16-9-14-8-15-16/h1-4,8-9,12,18H,5-7H2.
What are the key properties of 4-hydroxy-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one?
4-hydroxy-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one has a molecular weight of 258.28 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168703875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).