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

C16H18N6O2 — CID 5455604

IUPAC6-tert-butyl-8-[(Z)-(4-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCOc1ccc(/C=N\n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1
InChIInChI=1S/C16H18N6O2/c1-16(2,3)13-14(23)22(15-19-17-10-21(15)20-13)18-9-11-5-7-12(24-4)8-6-11/h5-10H,1-4H3/b18-9-
InChIKeyRBGOGBQROMUFOU-NVMNQCDNSA-N
MW326.36 g/mol
LogP1.47
Rot. Bonds3

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

6-tert-butyl-8-[(Z)-(4-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 5455604) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 6-tert-butyl-8-[(Z)-(4-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name6-tert-butyl-8-[(Z)-(4-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID5455604
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name6-tert-butyl-8-[(Z)-(4-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCOc1ccc(/C=N\n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1
InChIInChI=1S/C16H18N6O2/c1-16(2,3)13-14(23)22(15-19-17-10-21(15)20-13)18-9-11-5-7-12(24-4)8-6-11/h5-10H,1-4H3/b18-9-
InChIKeyRBGOGBQROMUFOU-NVMNQCDNSA-N
XLogP1.47
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
[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-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 759377
6-tert-butyl-4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507675
6-tert-butyl-4-[(Z)-(3-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507673
(E)-1-(4-methoxyphenyl)-N-(3-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 6858814
6-tert-butyl-4-[(E)-(4-fluorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
CID 6881902
6-iodo-3-[(4-methoxyphenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-one
CID 171920592
6-tert-butyl-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
CID 6863797
4-[(E)-benzylideneamino]-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 6881952

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-[(Z)-(4-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The IUPAC name of 6-tert-butyl-8-[(Z)-(4-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (CID 5455604) is 6-tert-butyl-8-[(Z)-(4-methoxyphenyl)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)-(4-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The canonical SMILES for 6-tert-butyl-8-[(Z)-(4-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is COc1ccc(/C=N\n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1.
What is the InChIKey of 6-tert-butyl-8-[(Z)-(4-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is RBGOGBQROMUFOU-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-16(2,3)13-14(23)22(15-19-17-10-21(15)20-13)18-9-11-5-7-12(24-4)8-6-11/h5-10H,1-4H3/b18-9-.
What are the key properties of 6-tert-butyl-8-[(Z)-(4-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
6-tert-butyl-8-[(Z)-(4-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one has a molecular weight of 326.36 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-[(Z)-(4-methoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 5455604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).