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

C18H22N6O — CID 5419729

IUPAC6-tert-butyl-8-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCC(C)c1ccc(/C=N\n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1
InChIInChI=1S/C18H22N6O/c1-12(2)14-8-6-13(7-9-14)10-20-24-16(25)15(18(3,4)5)22-23-11-19-21-17(23)24/h6-12H,1-5H3/b20-10-
InChIKeyVGQWDNMDOMCVOF-JMIUGGIZSA-N
MW338.42 g/mol
LogP2.59
Rot. Bonds3

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

6-tert-butyl-8-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 5419729) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 6-tert-butyl-8-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name6-tert-butyl-8-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID5419729
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name6-tert-butyl-8-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCC(C)c1ccc(/C=N\n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1
InChIInChI=1S/C18H22N6O/c1-12(2)14-8-6-13(7-9-14)10-20-24-16(25)15(18(3,4)5)22-23-11-19-21-17(23)24/h6-12H,1-5H3/b20-10-
InChIKeyVGQWDNMDOMCVOF-JMIUGGIZSA-N
XLogP2.59
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The IUPAC name of 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) is 6-tert-butyl-8-[(Z)-(4-propan-2-ylphenyl)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-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The canonical SMILES for 6-tert-butyl-8-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is CC(C)c1ccc(/C=N\n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1.
What is the InChIKey of 6-tert-butyl-8-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is VGQWDNMDOMCVOF-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H22N6O/c1-12(2)14-8-6-13(7-9-14)10-20-24-16(25)15(18(3,4)5)22-23-11-19-21-17(23)24/h6-12H,1-5H3/b20-10-.
What are the key properties of 6-tert-butyl-8-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
6-tert-butyl-8-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one has a molecular weight of 338.42 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 5419729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).