N-[(1R)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide

C12H12N4O4 — CID 136728385

IUPACN-[(1R)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C12H12N4O4/c1-6(10-14-12(18)16-15-10)13-11(17)7-2-3-8-9(4-7)20-5-19-8/h2-4,6H,5H2,1H3,(H,13,17)(H2,14,15,16,18)/t6-/m1/s1
InChIKeyDBDJMZNYBJYADZ-ZCFIWIBFSA-N
MW276.25 g/mol
LogP0.32
Rot. Bonds3

About N-[(1R)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[(1R)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 136728385) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is N-[(1R)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID136728385
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC NameN-[(1R)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C12H12N4O4/c1-6(10-14-12(18)16-15-10)13-11(17)7-2-3-8-9(4-7)20-5-19-8/h2-4,6H,5H2,1H3,(H,13,17)(H2,14,15,16,18)/t6-/m1/s1
InChIKeyDBDJMZNYBJYADZ-ZCFIWIBFSA-N
XLogP0.32
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 60911386
N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 45147221
N-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 95219990
N-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 9220088
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 39854513
N-[(1R)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51464805
N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 52507006
N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 64991581
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 94048936
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18143617
(2R)-2-(1,3-benzodioxole-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95216398

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1R)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 136728385) is N-[(1R)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1R)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1R)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide is C[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1n[nH]c(=O)[nH]1.
What is the InChIKey of N-[(1R)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DBDJMZNYBJYADZ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-6(10-14-12(18)16-15-10)13-11(17)7-2-3-8-9(4-7)20-5-19-8/h2-4,6H,5H2,1H3,(H,13,17)(H2,14,15,16,18)/t6-/m1/s1.
What are the key properties of N-[(1R)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[(1R)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 276.25 g/mol, XLogP of 0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 136728385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).