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

C12H9N5O3S2 — CID 7202454

IUPAC3-methyl-7-[(3-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(SCc3cccc([N+](=O)[O-])c3)nn2c1=O
InChIInChI=1S/C12H9N5O3S2/c1-7-10(18)16-11(14-13-7)22-12(15-16)21-6-8-3-2-4-9(5-8)17(19)20/h2-5H,6H2,1H3
InChIKeyHMDKIBDCCQZXFT-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.05
Rot. Bonds4

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

3-methyl-7-[(3-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 7202454) has the molecular formula C12H9N5O3S2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 3-methyl-7-[(3-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-methyl-7-[(3-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID7202454
Molecular FormulaC12H9N5O3S2
Molecular Weight335.37 g/mol
Exact Mass335.01
IUPAC Name3-methyl-7-[(3-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESCc1nnc2sc(SCc3cccc([N+](=O)[O-])c3)nn2c1=O
InChIInChI=1S/C12H9N5O3S2/c1-7-10(18)16-11(14-13-7)22-12(15-16)21-6-8-3-2-4-9(5-8)17(19)20/h2-5H,6H2,1H3
InChIKeyHMDKIBDCCQZXFT-UHFFFAOYSA-N
XLogP2.05
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.05
H-Bond Donors ≤ 50
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

6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-2H-1,2,4-triazin-5-one
CID 135422657
N-[4-acetyl-5-methyl-5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 2883459
6-methyl-3-((3-nitrobenzyl)thio)-1,2,4-triazin-5(4H)-one
CID 86261587
3-Acetyl-5-amino-2-{3-nitrophenyl}-2,3-dihydro-1,3,4-thiadiazole
CID 614132
3-Methyl-7-[(4-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7202444
(2Z)-3-[(3-nitrophenyl)methyl]-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 127051677
3-tert-butyl-7-(3-nitrophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
CID 759197
(2Z)-6-methyl-2-[(3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 1905314
2-(3-nitrophenyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5,7(6H)-dione
CID 871226
4-Amino-6-methyl-3-{[(4-nitrophenyl)methyl]sulfanyl}-4,5-dihydro-1,2,4-triazin-5-one
CID 2049760
4-Amino-6-tert-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7424838
3-methyl-7-((2-(4-nitrophenyl)-2-oxoethyl)thio)-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 44116934

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(3-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-methyl-7-[(3-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 7202454) is 3-methyl-7-[(3-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-methyl-7-[(3-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-methyl-7-[(3-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Cc1nnc2sc(SCc3cccc([N+](=O)[O-])c3)nn2c1=O.
What is the InChIKey of 3-methyl-7-[(3-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is HMDKIBDCCQZXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3S2/c1-7-10(18)16-11(14-13-7)22-12(15-16)21-6-8-3-2-4-9(5-8)17(19)20/h2-5H,6H2,1H3.
What are the key properties of 3-methyl-7-[(3-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-methyl-7-[(3-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 335.37 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(3-nitrophenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 7202454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).