4-[(2E)-2-(6-methyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide

C17H15N7O2S2 — CID 73056744

IUPAC4-[(2E)-2-(6-methyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide
SMILESCc1nn2c(-c3ccccc3)nnc2s/c1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H15N7O2S2/c1-11-16(21-19-13-7-9-14(10-8-13)28(18,25)26)27-17-22-20-15(24(17)23-11)12-5-3-2-4-6-12/h2-10,19H,1H3,(H2,18,25,26)/b21-16+
InChIKeyAOAVAXUIUIEVSD-LTGZKZEYSA-N
MW413.49 g/mol
LogP1.74
Rot. Bonds4

About 4-[(2E)-2-(6-methyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide

4-[(2E)-2-(6-methyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide (PubChem CID 73056744) has the molecular formula C17H15N7O2S2 and a molecular weight of 413.49 g/mol. Its IUPAC name is 4-[(2E)-2-(6-methyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2E)-2-(6-methyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide
PubChem CID73056744
Molecular FormulaC17H15N7O2S2
Molecular Weight413.49 g/mol
Exact Mass413.07
IUPAC Name4-[(2E)-2-(6-methyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide
SMILESCc1nn2c(-c3ccccc3)nnc2s/c1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H15N7O2S2/c1-11-16(21-19-13-7-9-14(10-8-13)28(18,25)26)27-17-22-20-15(24(17)23-11)12-5-3-2-4-6-12/h2-10,19H,1H3,(H2,18,25,26)/b21-16+
InChIKeyAOAVAXUIUIEVSD-LTGZKZEYSA-N
XLogP1.74
TPSA127.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-(6-methyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide?
The IUPAC name of 4-[(2E)-2-(6-methyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide (CID 73056744) is 4-[(2E)-2-(6-methyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide.
What is the SMILES notation for 4-[(2E)-2-(6-methyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide?
The canonical SMILES for 4-[(2E)-2-(6-methyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide is Cc1nn2c(-c3ccccc3)nnc2s/c1=N/Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(2E)-2-(6-methyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide?
The InChIKey is AOAVAXUIUIEVSD-LTGZKZEYSA-N. The full InChI is InChI=1S/C17H15N7O2S2/c1-11-16(21-19-13-7-9-14(10-8-13)28(18,25)26)27-17-22-20-15(24(17)23-11)12-5-3-2-4-6-12/h2-10,19H,1H3,(H2,18,25,26)/b21-16+.
What are the key properties of 4-[(2E)-2-(6-methyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide?
4-[(2E)-2-(6-methyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide has a molecular weight of 413.49 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-(6-methyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 73056744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).