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

C16H18N6O — CID 5218593

IUPAC6-tert-butyl-8-[(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCc1ccc(C=Nn2c(=O)c(C(C)(C)C)nn3cnnc23)cc1
InChIInChI=1S/C16H18N6O/c1-11-5-7-12(8-6-11)9-18-22-14(23)13(16(2,3)4)20-21-10-17-19-15(21)22/h5-10H,1-4H3
InChIKeyVBADXWNYRPZYSR-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.77
Rot. Bonds2

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

6-tert-butyl-8-[(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 5218593) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 6-tert-butyl-8-[(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name6-tert-butyl-8-[(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID5218593
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name6-tert-butyl-8-[(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCc1ccc(C=Nn2c(=O)c(C(C)(C)C)nn3cnnc23)cc1
InChIInChI=1S/C16H18N6O/c1-11-5-7-12(8-6-11)9-18-22-14(23)13(16(2,3)4)20-21-10-17-19-15(21)22/h5-10H,1-4H3
InChIKeyVBADXWNYRPZYSR-UHFFFAOYSA-N
XLogP1.77
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.77
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-[(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The IUPAC name of 6-tert-butyl-8-[(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (CID 5218593) is 6-tert-butyl-8-[(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.
What is the SMILES notation for 6-tert-butyl-8-[(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The canonical SMILES for 6-tert-butyl-8-[(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is Cc1ccc(C=Nn2c(=O)c(C(C)(C)C)nn3cnnc23)cc1.
What is the InChIKey of 6-tert-butyl-8-[(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is VBADXWNYRPZYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-11-5-7-12(8-6-11)9-18-22-14(23)13(16(2,3)4)20-21-10-17-19-15(21)22/h5-10H,1-4H3.
What are the key properties of 6-tert-butyl-8-[(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
6-tert-butyl-8-[(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one has a molecular weight of 310.36 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-[(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 5218593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).