4-benzoylimino-N-methyltriazolo[5,1-d][1,2,3,5]thiatriazine-8-carboxamide

C12H9N7O2S — CID 102103280

IUPAC4-benzoylimino-N-methyltriazolo[5,1-d][1,2,3,5]thiatriazine-8-carboxamide
SMILESCNC(=O)c1nnn2/c(=N/C(=O)c3ccccc3)snnc12
InChIInChI=1S/C12H9N7O2S/c1-13-11(21)8-9-16-18-22-12(19(9)17-15-8)14-10(20)7-5-3-2-4-6-7/h2-6H,1H3,(H,13,21)/b14-12-
InChIKeyUZGIDDSFMVSDSS-OWBHPGMISA-N
MW315.32 g/mol
LogP-0.32
Rot. Bonds2

About 4-benzoylimino-N-methyltriazolo[5,1-d][1,2,3,5]thiatriazine-8-carboxamide

4-benzoylimino-N-methyltriazolo[5,1-d][1,2,3,5]thiatriazine-8-carboxamide (PubChem CID 102103280) has the molecular formula C12H9N7O2S and a molecular weight of 315.32 g/mol. Its IUPAC name is 4-benzoylimino-N-methyltriazolo[5,1-d][1,2,3,5]thiatriazine-8-carboxamide.

Molecular Properties

Compound Name4-benzoylimino-N-methyltriazolo[5,1-d][1,2,3,5]thiatriazine-8-carboxamide
PubChem CID102103280
Molecular FormulaC12H9N7O2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Name4-benzoylimino-N-methyltriazolo[5,1-d][1,2,3,5]thiatriazine-8-carboxamide
SMILESCNC(=O)c1nnn2/c(=N/C(=O)c3ccccc3)snnc12
InChIInChI=1S/C12H9N7O2S/c1-13-11(21)8-9-16-18-22-12(19(9)17-15-8)14-10(20)7-5-3-2-4-6-7/h2-6H,1H3,(H,13,21)/b14-12-
InChIKeyUZGIDDSFMVSDSS-OWBHPGMISA-N
XLogP-0.32
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-benzoylimino-N-methyltriazolo[5,1-d][1,2,3,5]thiatriazine-8-carboxamide?
The IUPAC name of 4-benzoylimino-N-methyltriazolo[5,1-d][1,2,3,5]thiatriazine-8-carboxamide (CID 102103280) is 4-benzoylimino-N-methyltriazolo[5,1-d][1,2,3,5]thiatriazine-8-carboxamide.
What is the SMILES notation for 4-benzoylimino-N-methyltriazolo[5,1-d][1,2,3,5]thiatriazine-8-carboxamide?
The canonical SMILES for 4-benzoylimino-N-methyltriazolo[5,1-d][1,2,3,5]thiatriazine-8-carboxamide is CNC(=O)c1nnn2/c(=N/C(=O)c3ccccc3)snnc12.
What is the InChIKey of 4-benzoylimino-N-methyltriazolo[5,1-d][1,2,3,5]thiatriazine-8-carboxamide?
The InChIKey is UZGIDDSFMVSDSS-OWBHPGMISA-N. The full InChI is InChI=1S/C12H9N7O2S/c1-13-11(21)8-9-16-18-22-12(19(9)17-15-8)14-10(20)7-5-3-2-4-6-7/h2-6H,1H3,(H,13,21)/b14-12-.
What are the key properties of 4-benzoylimino-N-methyltriazolo[5,1-d][1,2,3,5]thiatriazine-8-carboxamide?
4-benzoylimino-N-methyltriazolo[5,1-d][1,2,3,5]thiatriazine-8-carboxamide has a molecular weight of 315.32 g/mol, XLogP of -0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoylimino-N-methyltriazolo[5,1-d][1,2,3,5]thiatriazine-8-carboxamide is sourced from PubChem (CID 102103280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).