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

C19H18N6O2S — CID 135616026

IUPAC6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCC(C)(C)c1nn2c(=S)[nH]nc2n(/N=C/c2c(O)ccc3ccccc23)c1=O
InChIInChI=1S/C19H18N6O2S/c1-19(2,3)15-16(27)24(17-21-22-18(28)25(17)23-15)20-10-13-12-7-5-4-6-11(12)8-9-14(13)26/h4-10,26H,1-3H3,(H,22,28)/b20-10+
InChIKeyUIROWCBFHGQBDH-KEBDBYFISA-N
MW394.46 g/mol
LogP2.99
Rot. Bonds2

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

6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 135616026) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-[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]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID135616026
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
SMILESCC(C)(C)c1nn2c(=S)[nH]nc2n(/N=C/c2c(O)ccc3ccccc23)c1=O
InChIInChI=1S/C19H18N6O2S/c1-19(2,3)15-16(27)24(17-21-22-18(28)25(17)23-15)20-10-13-12-7-5-4-6-11(12)8-9-14(13)26/h4-10,26H,1-3H3,(H,22,28)/b20-10+
InChIKeyUIROWCBFHGQBDH-KEBDBYFISA-N
XLogP2.99
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-[(1E)-(2-hydroxy-1-naphthyl)methylene]acetohydrazide
CID 135412032
(E)-6-(tert-butyl)-4-(((2-hydroxynaphthalen-1-yl)methylene)amino)-3-(methylthio)-1,2,4-triazin-5(4H)-one
CID 135473301
1-{[(3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)imino]methyl}-2-naphthol
CID 135490168
1-{[(3-ethyl-5-mercapto-4H-1,2,4-triazol-4-yl)imino]methyl}-2-naphthol
CID 135495594
4-amino-6-[(E)-2-(2-hydroxynaphthalen-1-yl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135436158
6-tert-butyl-4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
CID 136750554
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N'-[(2-oxo-1-naphthalenylidene)methyl]acetohydrazide
CID 687658
(E)-3-(2-((2-hydroxynaphthalen-1-yl)methylene)hydrazinyl)-6-methyl-1,2,4-triazin-5-ol
CID 135412047
2-Hydroxy-1-naphthaldehyde (5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135412112
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135938378
4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 731419
3-ethyl-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 731435

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-[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]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (CID 135616026) is 6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-[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]-3-sulfanylidene-2H-[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]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is CC(C)(C)c1nn2c(=S)[nH]nc2n(/N=C/c2c(O)ccc3ccccc23)c1=O.
What is the InChIKey of 6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is UIROWCBFHGQBDH-KEBDBYFISA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-19(2,3)15-16(27)24(17-21-22-18(28)25(17)23-15)20-10-13-12-7-5-4-6-11(12)8-9-14(13)26/h4-10,26H,1-3H3,(H,22,28)/b20-10+.
What are the key properties of 6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
6-tert-butyl-8-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one has a molecular weight of 394.46 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 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]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 135616026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).