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

C19H18N6O2 — CID 135631931

IUPAC6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCC(C)(C)c1nn2cnnc2n(/N=C/c2c(O)ccc3ccccc23)c1=O
InChIInChI=1S/C19H18N6O2/c1-19(2,3)16-17(27)25(18-22-20-11-24(18)23-16)21-10-14-13-7-5-4-6-12(13)8-9-15(14)26/h4-11,26H,1-3H3/b21-10+
InChIKeyQWBLXROCZOQNIB-UFFVCSGVSA-N
MW362.39 g/mol
LogP2.32
Rot. Bonds2

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

6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 135631931) has the molecular formula C19H18N6O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID135631931
Molecular FormulaC19H18N6O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCC(C)(C)c1nn2cnnc2n(/N=C/c2c(O)ccc3ccccc23)c1=O
InChIInChI=1S/C19H18N6O2/c1-19(2,3)16-17(27)25(18-22-20-11-24(18)23-16)21-10-14-13-7-5-4-6-12(13)8-9-15(14)26/h4-11,26H,1-3H3/b21-10+
InChIKeyQWBLXROCZOQNIB-UFFVCSGVSA-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-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 136683557
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
4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one
CID 1202494
1-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]naphthalen-2-ol
CID 135771174
1-[[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]naphthalen-2-ol
CID 136675821
(2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3,3-dimethylbutanoic acid
CID 135445295
3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-nitrophenyl)quinazolin-4-one
CID 137047003
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 136673038
[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
1-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]naphthalen-2-ol
CID 5246475
1-[(Z)-1,2,4-triazol-1-yliminomethyl]naphthalen-2-ol
CID 136759633

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The IUPAC name of 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) is 6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-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-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The canonical SMILES for 6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is CC(C)(C)c1nn2cnnc2n(/N=C/c2c(O)ccc3ccccc23)c1=O.
What is the InChIKey of 6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is QWBLXROCZOQNIB-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H18N6O2/c1-19(2,3)16-17(27)25(18-22-20-11-24(18)23-16)21-10-14-13-7-5-4-6-12(13)8-9-15(14)26/h4-11,26H,1-3H3/b21-10+.
What are the key properties of 6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-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-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 135631931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).