7-(methylamino)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C13H12N6O3S — CID 96708186

IUPAC7-(methylamino)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCNc1nn2c(=O)c(Cc3ccc(C)cc3[N+](=O)[O-])nnc2s1
InChIInChI=1S/C13H12N6O3S/c1-7-3-4-8(10(5-7)19(21)22)6-9-11(20)18-13(16-15-9)23-12(14-2)17-18/h3-5H,6H2,1-2H3,(H,14,17)
InChIKeyATGLIFKZODFZKN-UHFFFAOYSA-N
MW332.35 g/mol
LogP1.40
Rot. Bonds4

About 7-(methylamino)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

7-(methylamino)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 96708186) has the molecular formula C13H12N6O3S and a molecular weight of 332.35 g/mol. Its IUPAC name is 7-(methylamino)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(methylamino)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID96708186
Molecular FormulaC13H12N6O3S
Molecular Weight332.35 g/mol
Exact Mass332.07
IUPAC Name7-(methylamino)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCNc1nn2c(=O)c(Cc3ccc(C)cc3[N+](=O)[O-])nnc2s1
InChIInChI=1S/C13H12N6O3S/c1-7-3-4-8(10(5-7)19(21)22)6-9-11(20)18-13(16-15-9)23-12(14-2)17-18/h3-5H,6H2,1-2H3,(H,14,17)
InChIKeyATGLIFKZODFZKN-UHFFFAOYSA-N
XLogP1.40
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(methylamino)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 7-(methylamino)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 96708186) is 7-(methylamino)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(methylamino)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 7-(methylamino)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is CNc1nn2c(=O)c(Cc3ccc(C)cc3[N+](=O)[O-])nnc2s1.
What is the InChIKey of 7-(methylamino)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is ATGLIFKZODFZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O3S/c1-7-3-4-8(10(5-7)19(21)22)6-9-11(20)18-13(16-15-9)23-12(14-2)17-18/h3-5H,6H2,1-2H3,(H,14,17).
What are the key properties of 7-(methylamino)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
7-(methylamino)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 332.35 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methylamino)-3-[(4-methyl-2-nitrophenyl)methyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 96708186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).