4-[2-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one

C17H14N4O4 — CID 72922844

IUPAC4-[2-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
SMILESO=C1CC(c2nc(-c3ccco3)nn2-c2ccc3c(c2)OCO3)CN1
InChIInChI=1S/C17H14N4O4/c22-15-6-10(8-18-15)17-19-16(13-2-1-5-23-13)20-21(17)11-3-4-12-14(7-11)25-9-24-12/h1-5,7,10H,6,8-9H2,(H,18,22)
InChIKeyXPIUNTKJCYJNAF-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.86
Rot. Bonds3

About 4-[2-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one

4-[2-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one (PubChem CID 72922844) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
PubChem CID72922844
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name4-[2-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
SMILESO=C1CC(c2nc(-c3ccco3)nn2-c2ccc3c(c2)OCO3)CN1
InChIInChI=1S/C17H14N4O4/c22-15-6-10(8-18-15)17-19-16(13-2-1-5-23-13)20-21(17)11-3-4-12-14(7-11)25-9-24-12/h1-5,7,10H,6,8-9H2,(H,18,22)
InChIKeyXPIUNTKJCYJNAF-UHFFFAOYSA-N
XLogP1.86
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethyl]tetrazole
CID 72935472
(4R)-4-(furan-2-yl)pyrrolidin-2-one
CID 94826830
3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)triazol-4-amine
CID 82370247
(1S,2S,4S)-2-amino-4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155502651
5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
CID 156589446
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,2,4-triazol-3-yl]acetamide
CID 146039708
(3R,5S)-5-[2-tert-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol
CID 131896880
5-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-1,3-dihydrobenzimidazol-2-one
CID 50974094
N-(5-oxopyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 56765647
1-(1,3-benzodioxol-5-yl)pyrazolo[5,4-b]pyridin-3-amine
CID 121004245
6-amino-1-(1,3-benzodioxol-5-yl)-1,3-diazinane-2,4-dione
CID 45041096
N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 46134133

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one (CID 72922844) is 4-[2-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one is O=C1CC(c2nc(-c3ccco3)nn2-c2ccc3c(c2)OCO3)CN1.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one?
The InChIKey is XPIUNTKJCYJNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c22-15-6-10(8-18-15)17-19-16(13-2-1-5-23-13)20-21(17)11-3-4-12-14(7-11)25-9-24-12/h1-5,7,10H,6,8-9H2,(H,18,22).
What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one?
4-[2-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one has a molecular weight of 338.32 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 72922844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).