6-tert-butyl-8-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

C19H18N6O2 — CID 136683557

IUPAC6-tert-butyl-8-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCC(C)(C)c1nn2cnnc2n(/N=C\c2ccc3ccccc3c2O)c1=O
InChIInChI=1S/C19H18N6O2/c1-19(2,3)16-17(27)25(18-22-20-11-24(18)23-16)21-10-13-9-8-12-6-4-5-7-14(12)15(13)26/h4-11,26H,1-3H3/b21-10-
InChIKeyDBCAOOFAXIZXLO-FBHDLOMBSA-N
MW362.39 g/mol
LogP2.32
Rot. Bonds2

About 6-tert-butyl-8-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

6-tert-butyl-8-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 136683557) has the molecular formula C19H18N6O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 6-tert-butyl-8-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name6-tert-butyl-8-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID136683557
Molecular FormulaC19H18N6O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name6-tert-butyl-8-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCC(C)(C)c1nn2cnnc2n(/N=C\c2ccc3ccccc3c2O)c1=O
InChIInChI=1S/C19H18N6O2/c1-19(2,3)16-17(27)25(18-22-20-11-24(18)23-16)21-10-13-9-8-12-6-4-5-7-14(12)15(13)26/h4-11,26H,1-3H3/b21-10-
InChIKeyDBCAOOFAXIZXLO-FBHDLOMBSA-N
XLogP2.32
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 135631931
6-tert-butyl-8-[(Z)-(4-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 5455604
6-tert-butyl-8-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 5419729
8-(1,3-benzodioxol-5-ylmethylideneamino)-6-tert-butyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 3623110
[4-bromo-2-[(6-tert-butyl-7-oxo-[1,2,4]triazolo[4,3-b][1,2,4]triazin-8-yl)iminomethyl]phenyl] 4-chlorobenzoate
CID 23963497
3-[(2-hydroxy-3-methylphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 936423
tert-butyl N-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]carbamate
CID 136898949
2-[(4-methylphenyl)iminomethyl]naphthalen-1-ol
CID 135953527
3-[(2-hydroxy-3-methylphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 936802
ethyl (2R)-2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxypropanoate
CID 126300423
propan-2-yl 2-[1-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetate
CID 126293468
4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one
CID 1202494

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The IUPAC name of 6-tert-butyl-8-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (CID 136683557) is 6-tert-butyl-8-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.
What is the SMILES notation for 6-tert-butyl-8-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The canonical SMILES for 6-tert-butyl-8-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is CC(C)(C)c1nn2cnnc2n(/N=C\c2ccc3ccccc3c2O)c1=O.
What is the InChIKey of 6-tert-butyl-8-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is DBCAOOFAXIZXLO-FBHDLOMBSA-N. The full InChI is InChI=1S/C19H18N6O2/c1-19(2,3)16-17(27)25(18-22-20-11-24(18)23-16)21-10-13-9-8-12-6-4-5-7-14(12)15(13)26/h4-11,26H,1-3H3/b21-10-.
What are the key properties of 6-tert-butyl-8-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
6-tert-butyl-8-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one has a molecular weight of 362.39 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 136683557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).