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

C15H15N7O3S — CID 18558853

IUPAC6-tert-butyl-8-[(E)-(4-nitrophenyl)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/c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C15H15N7O3S/c1-15(2,3)11-12(23)20(13-17-18-14(26)21(13)19-11)16-8-9-4-6-10(7-5-9)22(24)25/h4-8H,1-3H3,(H,18,26)/b16-8+
InChIKeyVBTYZIBWEHDAGO-LZYBPNLTSA-N
MW373.40 g/mol
LogP2.04
Rot. Bonds3

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

6-tert-butyl-8-[(E)-(4-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (PubChem CID 18558853) has the molecular formula C15H15N7O3S and a molecular weight of 373.40 g/mol. Its IUPAC name is 6-tert-butyl-8-[(E)-(4-nitrophenyl)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)-(4-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
PubChem CID18558853
Molecular FormulaC15H15N7O3S
Molecular Weight373.40 g/mol
Exact Mass373.10
IUPAC Name6-tert-butyl-8-[(E)-(4-nitrophenyl)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/c2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C15H15N7O3S/c1-15(2,3)11-12(23)20(13-17-18-14(26)21(13)19-11)16-8-9-4-6-10(7-5-9)22(24)25/h4-8H,1-3H3,(H,18,26)/b16-8+
InChIKeyVBTYZIBWEHDAGO-LZYBPNLTSA-N
XLogP2.04
TPSA123.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-methyl-4-[(E)-(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6870256
3-methyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6871324
6-methyl-4-[(3-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 687690
4-amino-6-[(4-nitrophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 91619559
6-methyl-3-{(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl}-1,2,4-triazin-5(4H)-one
CID 135650465
6-Tert-butyl-3-methylsulfanyl-4-[(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one
CID 706790
6-methyl-3-[(2E)-2-(3-nitrobenzylidene)hydrazinyl]-1,2,4-triazin-5-ol
CID 135454374
Sdccgsbi-0660831.P001
CID 135454376
6-methyl-3-[(2E)-2-(4-nitrobenzylidene)hydrazinyl]-1,2,4-triazin-5(4H)-one
CID 135515657
(E)-3-(2-(4-Nitrobenzylidene)hydrazinyl)-1,2,4-triazin-5(4H)-one
CID 135515675
6-tert-butyl-3-(methylsulfanyl)-4-{[(E)-(4-nitrophenyl)methylidene]amino}-1,2,4-triazin-5(4H)-one
CID 6863796
3-methyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 821661

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-[(E)-(4-nitrophenyl)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)-(4-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one (CID 18558853) is 6-tert-butyl-8-[(E)-(4-nitrophenyl)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)-(4-nitrophenyl)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)-(4-nitrophenyl)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/c2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 6-tert-butyl-8-[(E)-(4-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
The InChIKey is VBTYZIBWEHDAGO-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H15N7O3S/c1-15(2,3)11-12(23)20(13-17-18-14(26)21(13)19-11)16-8-9-4-6-10(7-5-9)22(24)25/h4-8H,1-3H3,(H,18,26)/b16-8+.
What are the key properties of 6-tert-butyl-8-[(E)-(4-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one?
6-tert-butyl-8-[(E)-(4-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one has a molecular weight of 373.40 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-[(E)-(4-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one is sourced from PubChem (CID 18558853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).