3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one

C17H15N3O3 — CID 166452094

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccc3c(c2)OCO3)n1Cc1ccccc1
InChIInChI=1S/C17H15N3O3/c21-17-19-18-16(20(17)10-12-4-2-1-3-5-12)9-13-6-7-14-15(8-13)23-11-22-14/h1-8H,9-11H2,(H,19,21)
InChIKeyCFZKPGIYYLUHSN-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.94
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one

3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one (PubChem CID 166452094) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one
PubChem CID166452094
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccc3c(c2)OCO3)n1Cc1ccccc1
InChIInChI=1S/C17H15N3O3/c21-17-19-18-16(20(17)10-12-4-2-1-3-5-12)9-13-6-7-14-15(8-13)23-11-22-14/h1-8H,9-11H2,(H,19,21)
InChIKeyCFZKPGIYYLUHSN-UHFFFAOYSA-N
XLogP1.94
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one
CID 166452097
3-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 166452090
3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one
CID 57250326
4-[(4-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1H-1,2,4-triazol-5-one
CID 56701680
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
3-(2-anilinoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one
CID 50975593
3-benzyl-4-butyl-1H-1,2,4-triazol-5-one
CID 2824779
1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115947997
4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one
CID 50955734
4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 17372043
3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 2659862
(5S)-1-(1,3-benzodioxol-5-ylmethyl)-3,5-dibenzylimidazolidine-2,4-dione
CID 142653839

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one (CID 166452094) is 3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Cc2ccc3c(c2)OCO3)n1Cc1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one?
The InChIKey is CFZKPGIYYLUHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c21-17-19-18-16(20(17)10-12-4-2-1-3-5-12)9-13-6-7-14-15(8-13)23-11-22-14/h1-8H,9-11H2,(H,19,21).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one?
3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one has a molecular weight of 309.33 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 166452094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).