6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one

C15H17N5O3S — CID 6863796

IUPAC6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N5O3S/c1-15(2,3)12-13(21)19(14(24-4)18-17-12)16-9-10-5-7-11(8-6-10)20(22)23/h5-9H,1-4H3/b16-9+
InChIKeyDLZHSORVYNBXCC-CXUHLZMHSA-N
MW347.40 g/mol
LogP2.45
Rot. Bonds4

About 6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one

6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one (PubChem CID 6863796) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one
PubChem CID6863796
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Name6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H17N5O3S/c1-15(2,3)12-13(21)19(14(24-4)18-17-12)16-9-10-5-7-11(8-6-10)20(22)23/h5-9H,1-4H3/b16-9+
InChIKeyDLZHSORVYNBXCC-CXUHLZMHSA-N
XLogP2.45
TPSA103.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

3-tert-butyl-7-(3-nitrophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
CID 759197
6-Tert-butyl-3-methylsulfanyl-4-[(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one
CID 706790
4-Amino-6-tert-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7424838
6-tert-butyl-3-methylsulfanyl-4-[(E)-(2-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one;hydrochloride
CID 16236237
(E)-6-(tert-butyl)-3-mercapto-8-((4-nitrobenzylidene)amino)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7(8H)-one
CID 18558853
(2E)-5-methyl-2-[(2E)-(4-nitrobenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-4-ol
CID 135631928
Pyrimidin-4(3H)-one, 6-methyl-2-methylthio-3-(4-nitrobenzylidenamino)-
CID 9603287
6-Butan-2-yl-3-methylsulfanyl-4-[(3-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one
CID 68119856
3-Methylsulfanyl-4-[(4-nitrophenyl)methylideneamino]-6-propan-2-yl-1,2,4-triazin-5-one
CID 68126328
3-Methylsulfanyl-4-[(3-nitrophenyl)methylideneamino]-6-propan-2-yl-1,2,4-triazin-5-one
CID 70638831
(6S)-6-methyl-2-[(4-nitrophenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one
CID 676897
(6R)-6-methyl-2-[(4-nitrophenyl)methylideneamino]-4H-1,3,4-thiadiazin-5-one
CID 676898

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one (CID 6863796) is 6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one is CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one?
The InChIKey is DLZHSORVYNBXCC-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-15(2,3)12-13(21)19(14(24-4)18-17-12)16-9-10-5-7-11(8-6-10)20(22)23/h5-9H,1-4H3/b16-9+.
What are the key properties of 6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one?
6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one has a molecular weight of 347.40 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-methylsulfanyl-4-[(E)-(4-nitrophenyl)methylideneamino]-1,2,4-triazin-5-one is sourced from PubChem (CID 6863796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).