1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide

C15H15N5O4 — CID 42654321

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ncn[nH]1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C15H15N5O4/c21-13-5-9(14(22)18-15-16-8-17-19-15)7-20(13)10-1-2-11-12(6-10)24-4-3-23-11/h1-2,6,8-9H,3-5,7H2,(H2,16,17,18,19,22)
InChIKeyQYRHWAAXFBNGIM-UHFFFAOYSA-N
MW329.32 g/mol
LogP0.57
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide (PubChem CID 42654321) has the molecular formula C15H15N5O4 and a molecular weight of 329.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide
PubChem CID42654321
Molecular FormulaC15H15N5O4
Molecular Weight329.32 g/mol
Exact Mass329.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ncn[nH]1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C15H15N5O4/c21-13-5-9(14(22)18-15-16-8-17-19-15)7-20(13)10-1-2-11-12(6-10)24-4-3-23-11/h1-2,6,8-9H,3-5,7H2,(H2,16,17,18,19,22)
InChIKeyQYRHWAAXFBNGIM-UHFFFAOYSA-N
XLogP0.57
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 29367653
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
N-(2-aminophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119422136
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42655484
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 18106758
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9097641
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42909279
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 4567433
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 2091453
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1,2-thiazol-4-yl)pyrrolidine-3-carboxamide
CID 154765760
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 2526301
N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 42996336

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide (CID 42654321) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide is O=C(Nc1ncn[nH]1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide?
The InChIKey is QYRHWAAXFBNGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4/c21-13-5-9(14(22)18-15-16-8-17-19-15)7-20(13)10-1-2-11-12(6-10)24-4-3-23-11/h1-2,6,8-9H,3-5,7H2,(H2,16,17,18,19,22).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide has a molecular weight of 329.32 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 42654321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).