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

C19H24N4O3 — CID 95119618

IUPAC1-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one
SMILESCC(C)Cc1nc([C@@H](C)N2CCCC2=O)n(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H24N4O3/c1-12(2)9-17-20-19(13(3)22-8-4-5-18(22)24)23(21-17)14-6-7-15-16(10-14)26-11-25-15/h6-7,10,12-13H,4-5,8-9,11H2,1-3H3/t13-/m1/s1
InChIKeyNHFMGEAWZONJDH-CYBMUJFWSA-N
MW356.43 g/mol
LogP2.88
Rot. Bonds5

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

1-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one (PubChem CID 95119618) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one
PubChem CID95119618
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name1-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one
SMILESCC(C)Cc1nc([C@@H](C)N2CCCC2=O)n(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H24N4O3/c1-12(2)9-17-20-19(13(3)22-8-4-5-18(22)24)23(21-17)14-6-7-15-16(10-14)26-11-25-15/h6-7,10,12-13H,4-5,8-9,11H2,1-3H3/t13-/m1/s1
InChIKeyNHFMGEAWZONJDH-CYBMUJFWSA-N
XLogP2.88
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(2-methoxyethyl)-5-[(1R)-1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
CID 97272502
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole
CID 50968304
(2S,6R)-4-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-2,6-dimethylmorpholine
CID 95130911
1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-5-[(1R)-1-ethylsulfonylethyl]-1,2,4-triazole
CID 95137669
[1-(1,3-benzodioxol-5-yl)-3,5-dimethylpyrazol-4-yl]methanol
CID 39349138
1-(1,3-benzodioxol-5-yl)piperidin-4-one
CID 2728521
1-(1,3-benzodioxol-5-yl)-5-tert-butyltriazole-4-carbaldehyde
CID 82196905
1-(1,3-benzodioxol-5-yl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one
CID 117021935
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
1-(1,3-benzodioxol-5-yl)-4-oxocinnoline-3-carboxylic acid
CID 71821437
1-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydroindazol-3-amine
CID 102942361
1-(1,3-benzodioxol-5-yl)-5,5-dimethylpyrrolidin-3-one
CID 117018075

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one (CID 95119618) is 1-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one is CC(C)Cc1nc([C@@H](C)N2CCCC2=O)n(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 1-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one?
The InChIKey is NHFMGEAWZONJDH-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-12(2)9-17-20-19(13(3)22-8-4-5-18(22)24)23(21-17)14-6-7-15-16(10-14)26-11-25-15/h6-7,10,12-13H,4-5,8-9,11H2,1-3H3/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one?
1-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one has a molecular weight of 356.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[2-(1,3-benzodioxol-5-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 95119618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).