4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-1,2,4-triazol-5-one

C11H11N3O3 — CID 141340431

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C11H11N3O3/c15-11-13-12-7-14(11)6-8-1-2-9-10(5-8)17-4-3-16-9/h1-2,5,7H,3-4,6H2,(H,13,15)
InChIKeyMWEVHYACWJRJJG-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.39
Rot. Bonds2

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-1,2,4-triazol-5-one

4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 141340431) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID141340431
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C11H11N3O3/c15-11-13-12-7-14(11)6-8-1-2-9-10(5-8)17-4-3-16-9/h1-2,5,7H,3-4,6H2,(H,13,15)
InChIKeyMWEVHYACWJRJJG-UHFFFAOYSA-N
XLogP0.39
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 175972853
3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]benzoic acid
CID 107410273
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-nitrosoisoquinolin-1-one
CID 89014611
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709473
2,3-dihydro-1,4-benzodioxin-6-ylmethyl(tritritiooxy)silane
CID 140826895
8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507278
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-(3-methylbutyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507244
(8aR)-2-cyclohexyl-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537134
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazine-2,6-dione
CID 63788370
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
CID 95917617
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]imidazolidine-2,4-dione
CID 79777063
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507243

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-1,2,4-triazol-5-one (CID 141340431) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is MWEVHYACWJRJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c15-11-13-12-7-14(11)6-8-1-2-9-10(5-8)17-4-3-16-9/h1-2,5,7H,3-4,6H2,(H,13,15).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-1,2,4-triazol-5-one?
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 233.23 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 141340431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).