1-[3-[2-(3-hydroxypropyl)-5-(2-methylbutyl)-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one

C20H28N4O2 — CID 146046898

IUPAC1-[3-[2-(3-hydroxypropyl)-5-(2-methylbutyl)-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one
SMILESCCC(C)Cc1nc(-c2cccc(N3CCCC3=O)c2)n(CCCO)n1
InChIInChI=1S/C20H28N4O2/c1-3-15(2)13-18-21-20(24(22-18)11-6-12-25)16-7-4-8-17(14-16)23-10-5-9-19(23)26/h4,7-8,14-15,25H,3,5-6,9-13H2,1-2H3
InChIKeyLYMGAYIBNHTPDY-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.04
Rot. Bonds8

About 1-[3-[2-(3-hydroxypropyl)-5-(2-methylbutyl)-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one

1-[3-[2-(3-hydroxypropyl)-5-(2-methylbutyl)-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one (PubChem CID 146046898) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[3-[2-(3-hydroxypropyl)-5-(2-methylbutyl)-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[2-(3-hydroxypropyl)-5-(2-methylbutyl)-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one
PubChem CID146046898
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-[3-[2-(3-hydroxypropyl)-5-(2-methylbutyl)-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one
SMILESCCC(C)Cc1nc(-c2cccc(N3CCCC3=O)c2)n(CCCO)n1
InChIInChI=1S/C20H28N4O2/c1-3-15(2)13-18-21-20(24(22-18)11-6-12-25)16-7-4-8-17(14-16)23-10-5-9-19(23)26/h4,7-8,14-15,25H,3,5-6,9-13H2,1-2H3
InChIKeyLYMGAYIBNHTPDY-UHFFFAOYSA-N
XLogP3.04
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[2-(2-ethoxyethyl)-5-methyl-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one
CID 154569900
N-methyl-2-[1-(2-methylphenyl)-5-[3-(2-oxopyrrolidin-1-yl)phenyl]-1,2,4-triazol-3-yl]acetamide
CID 146038056
2-[1-(6-methyl-2-pyridinyl)-5-[3-(2-oxopyrrolidin-1-yl)phenyl]-1,2,4-triazol-3-yl]acetamide
CID 146039736
1-[3-[2-[(1R,2R)-2-hydroxycyclohexyl]-5-methyl-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one
CID 146039999
1-[3-(ethylaminomethyl)phenyl]pyrrolidin-2-one
CID 63272633
1-[3-(3-oxopentan-2-yloxy)phenyl]pyrrolidin-2-one
CID 64865890
ethyl 3-[3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 54417365
ethane;1-(3-ethylphenyl)piperidin-2-one
CID 171523765
1-(3-hydroxyphenyl)pyrrolidin-2-one
CID 736761
(2R)-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]propanoic acid
CID 103337920
5-[3-(2-oxopyrrolidin-1-yl)phenyl]furan-2-carbaldehyde
CID 169332676
1-[3-[[2-(hydroxymethyl)-2-methylbutyl]amino]phenyl]pyrrolidin-2-one
CID 81411006

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-hydroxypropyl)-5-(2-methylbutyl)-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[2-(3-hydroxypropyl)-5-(2-methylbutyl)-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one (CID 146046898) is 1-[3-[2-(3-hydroxypropyl)-5-(2-methylbutyl)-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[2-(3-hydroxypropyl)-5-(2-methylbutyl)-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[2-(3-hydroxypropyl)-5-(2-methylbutyl)-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one is CCC(C)Cc1nc(-c2cccc(N3CCCC3=O)c2)n(CCCO)n1.
What is the InChIKey of 1-[3-[2-(3-hydroxypropyl)-5-(2-methylbutyl)-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one?
The InChIKey is LYMGAYIBNHTPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-3-15(2)13-18-21-20(24(22-18)11-6-12-25)16-7-4-8-17(14-16)23-10-5-9-19(23)26/h4,7-8,14-15,25H,3,5-6,9-13H2,1-2H3.
What are the key properties of 1-[3-[2-(3-hydroxypropyl)-5-(2-methylbutyl)-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one?
1-[3-[2-(3-hydroxypropyl)-5-(2-methylbutyl)-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one has a molecular weight of 356.47 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-hydroxypropyl)-5-(2-methylbutyl)-1,2,4-triazol-3-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 146046898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).