N-(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)-3-nitrobenzamide

C12H8N6O4S — CID 102222192

IUPACN-(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)-3-nitrobenzamide
SMILESCc1nnc2sc(NC(=O)c3cccc([N+](=O)[O-])c3)nn2c1=O
InChIInChI=1S/C12H8N6O4S/c1-6-10(20)17-12(15-14-6)23-11(16-17)13-9(19)7-3-2-4-8(5-7)18(21)22/h2-5H,1H3,(H,13,16,19)
InChIKeyFZMVDZNBNLEGHS-UHFFFAOYSA-N
MW332.30 g/mol
LogP1.01
Rot. Bonds3

About N-(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)-3-nitrobenzamide

N-(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)-3-nitrobenzamide (PubChem CID 102222192) has the molecular formula C12H8N6O4S and a molecular weight of 332.30 g/mol. Its IUPAC name is N-(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)-3-nitrobenzamide
PubChem CID102222192
Molecular FormulaC12H8N6O4S
Molecular Weight332.30 g/mol
Exact Mass332.03
IUPAC NameN-(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)-3-nitrobenzamide
SMILESCc1nnc2sc(NC(=O)c3cccc([N+](=O)[O-])c3)nn2c1=O
InChIInChI=1S/C12H8N6O4S/c1-6-10(20)17-12(15-14-6)23-11(16-17)13-9(19)7-3-2-4-8(5-7)18(21)22/h2-5H,1H3,(H,13,16,19)
InChIKeyFZMVDZNBNLEGHS-UHFFFAOYSA-N
XLogP1.01
TPSA132.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 51.01
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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Related Compounds

N-[5-[(Z)-but-2-en-2-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 976113
N,4,5-trimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 7520874
3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170547
3-methyl-N-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide
CID 22517718
N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 1418166
ethyl 4-ethyl-2-[(3-nitrobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 23775517
N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzamide
CID 872142
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
N-(2-ethyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 45284644
3-methyl-N-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzamide
CID 22517719
N-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide
CID 135520856
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)-3-nitrobenzamide?
The IUPAC name of N-(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)-3-nitrobenzamide (CID 102222192) is N-(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)-3-nitrobenzamide?
The canonical SMILES for N-(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)-3-nitrobenzamide is Cc1nnc2sc(NC(=O)c3cccc([N+](=O)[O-])c3)nn2c1=O.
What is the InChIKey of N-(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)-3-nitrobenzamide?
The InChIKey is FZMVDZNBNLEGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O4S/c1-6-10(20)17-12(15-14-6)23-11(16-17)13-9(19)7-3-2-4-8(5-7)18(21)22/h2-5H,1H3,(H,13,16,19).
What are the key properties of N-(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)-3-nitrobenzamide?
N-(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)-3-nitrobenzamide has a molecular weight of 332.30 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)-3-nitrobenzamide is sourced from PubChem (CID 102222192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).