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

C15H16N6O2 — CID 135517163

IUPAC6-tert-butyl-8-[(E)-(4-hydroxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCC(C)(C)c1nn2cnnc2n(/N=C/c2ccc(O)cc2)c1=O
InChIInChI=1S/C15H16N6O2/c1-15(2,3)12-13(23)21(14-18-16-9-20(14)19-12)17-8-10-4-6-11(22)7-5-10/h4-9,22H,1-3H3/b17-8+
InChIKeyWWURDPCILFJHQC-CAOOACKPSA-N
MW312.33 g/mol
LogP1.17
Rot. Bonds2

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

6-tert-butyl-8-[(E)-(4-hydroxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 135517163) has the molecular formula C15H16N6O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 6-tert-butyl-8-[(E)-(4-hydroxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one.

Molecular Properties

Compound Name6-tert-butyl-8-[(E)-(4-hydroxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID135517163
Molecular FormulaC15H16N6O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name6-tert-butyl-8-[(E)-(4-hydroxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCC(C)(C)c1nn2cnnc2n(/N=C/c2ccc(O)cc2)c1=O
InChIInChI=1S/C15H16N6O2/c1-15(2,3)12-13(23)21(14-18-16-9-20(14)19-12)17-8-10-4-6-11(22)7-5-10/h4-9,22H,1-3H3/b17-8+
InChIKeyWWURDPCILFJHQC-CAOOACKPSA-N
XLogP1.17
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-[(E)-(4-hydroxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The IUPAC name of 6-tert-butyl-8-[(E)-(4-hydroxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (CID 135517163) is 6-tert-butyl-8-[(E)-(4-hydroxyphenyl)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)-(4-hydroxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The canonical SMILES for 6-tert-butyl-8-[(E)-(4-hydroxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is CC(C)(C)c1nn2cnnc2n(/N=C/c2ccc(O)cc2)c1=O.
What is the InChIKey of 6-tert-butyl-8-[(E)-(4-hydroxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is WWURDPCILFJHQC-CAOOACKPSA-N. The full InChI is InChI=1S/C15H16N6O2/c1-15(2,3)12-13(23)21(14-18-16-9-20(14)19-12)17-8-10-4-6-11(22)7-5-10/h4-9,22H,1-3H3/b17-8+.
What are the key properties of 6-tert-butyl-8-[(E)-(4-hydroxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
6-tert-butyl-8-[(E)-(4-hydroxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one has a molecular weight of 312.33 g/mol, XLogP of 1.17, 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)-(4-hydroxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 135517163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).