8-(1,3-benzodioxol-5-ylmethylideneamino)-6-tert-butyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

C16H16N6O3 — CID 3623110

IUPAC8-(1,3-benzodioxol-5-ylmethylideneamino)-6-tert-butyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCC(C)(C)c1nn2cnnc2n(N=Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C16H16N6O3/c1-16(2,3)13-14(23)22(15-19-17-8-21(15)20-13)18-7-10-4-5-11-12(6-10)25-9-24-11/h4-8H,9H2,1-3H3
InChIKeyQMMPXMCYFIPDJK-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.19
Rot. Bonds2

About 8-(1,3-benzodioxol-5-ylmethylideneamino)-6-tert-butyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

8-(1,3-benzodioxol-5-ylmethylideneamino)-6-tert-butyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 3623110) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-ylmethylideneamino)-6-tert-butyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-ylmethylideneamino)-6-tert-butyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID3623110
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name8-(1,3-benzodioxol-5-ylmethylideneamino)-6-tert-butyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCC(C)(C)c1nn2cnnc2n(N=Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C16H16N6O3/c1-16(2,3)13-14(23)22(15-19-17-8-21(15)20-13)18-7-10-4-5-11-12(6-10)25-9-24-11/h4-8H,9H2,1-3H3
InChIKeyQMMPXMCYFIPDJK-UHFFFAOYSA-N
XLogP1.19
TPSA95.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(1,3-benzodioxol-5-ylmethylideneamino)-6-(trifluoromethyl)pyrimidin-4-one
CID 3455236
(E)-1-(1,3-benzodioxol-5-yl)-N-(4-methylpiperazin-1-yl)methanimine
CID 6894202
1-(1,3-benzodioxol-5-yl)-N-piperidin-1-ylmethanimine
CID 714703
3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one
CID 126333404
(1,3-benzodioxol-5-ylmethylideneamino) 4-tert-butylbenzoate
CID 2728136
4-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5349519
1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide
CID 98572403
3-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
CID 126312192
(3aR,4S,7S,7aR)-2-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98367211
(1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 23307017
(E)-3-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine;hydrochloride
CID 45356300
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-hydroxy-2-methylpropanamide
CID 39818839

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-ylmethylideneamino)-6-tert-butyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The IUPAC name of 8-(1,3-benzodioxol-5-ylmethylideneamino)-6-tert-butyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (CID 3623110) is 8-(1,3-benzodioxol-5-ylmethylideneamino)-6-tert-butyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.
What is the SMILES notation for 8-(1,3-benzodioxol-5-ylmethylideneamino)-6-tert-butyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The canonical SMILES for 8-(1,3-benzodioxol-5-ylmethylideneamino)-6-tert-butyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is CC(C)(C)c1nn2cnnc2n(N=Cc2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of 8-(1,3-benzodioxol-5-ylmethylideneamino)-6-tert-butyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is QMMPXMCYFIPDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-16(2,3)13-14(23)22(15-19-17-8-21(15)20-13)18-7-10-4-5-11-12(6-10)25-9-24-11/h4-8H,9H2,1-3H3.
What are the key properties of 8-(1,3-benzodioxol-5-ylmethylideneamino)-6-tert-butyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
8-(1,3-benzodioxol-5-ylmethylideneamino)-6-tert-butyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one has a molecular weight of 340.34 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-ylmethylideneamino)-6-tert-butyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 3623110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).