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

C12H13N7O2S2 — CID 73056743

IUPAC4-[(2E)-2-(3,6-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide
SMILESCc1nn2c(C)nnc2s/c1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H13N7O2S2/c1-7-11(22-12-17-14-8(2)19(12)18-7)16-15-9-3-5-10(6-4-9)23(13,20)21/h3-6,15H,1-2H3,(H2,13,20,21)/b16-11+
InChIKeyXWNIMELGZQJLEF-LFIBNONCSA-N
MW351.42 g/mol
LogP0.38
Rot. Bonds3

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

4-[(2E)-2-(3,6-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide (PubChem CID 73056743) has the molecular formula C12H13N7O2S2 and a molecular weight of 351.42 g/mol. Its IUPAC name is 4-[(2E)-2-(3,6-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2E)-2-(3,6-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide
PubChem CID73056743
Molecular FormulaC12H13N7O2S2
Molecular Weight351.42 g/mol
Exact Mass351.06
IUPAC Name4-[(2E)-2-(3,6-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide
SMILESCc1nn2c(C)nnc2s/c1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H13N7O2S2/c1-7-11(22-12-17-14-8(2)19(12)18-7)16-15-9-3-5-10(6-4-9)23(13,20)21/h3-6,15H,1-2H3,(H2,13,20,21)/b16-11+
InChIKeyXWNIMELGZQJLEF-LFIBNONCSA-N
XLogP0.38
TPSA127.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 50.38
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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Related Compounds

4-[(2E)-2-(6-methyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide
CID 73056744
1-[4-amino-5-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-1,2,4-triazol-3-yl]-N-phenylmethanesulfonamide
CID 66572902
4-[(3-Ethyl-1,2,4-triazol-1-yl)sulfonyl]aniline
CID 176937528
4-[(3-Methyl-1,2,4-triazol-1-yl)sulfonyl]aniline
CID 176937859
4-[(3,5-Dimethyl-1,2,4-triazol-1-yl)sulfonyl]aniline
CID 176938032
3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 53622973
4-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 56772680
3-[(4-aminophenyl)sulfanyl]-5-methyl-4H-1,2,4-triazol-4-amine
CID 56772682
3-[(4-aminophenyl)thio]-5-ethyl-4H-1,2,4-triazol-4-amine
CID 56772683
{4-[(5-methyl-4H-1,2,4-triazol-3-yl)thio]phenyl}amine
CID 56828517
3-amino-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
CID 61345275
3-amino-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
CID 61346284

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-(3,6-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide?
The IUPAC name of 4-[(2E)-2-(3,6-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide (CID 73056743) is 4-[(2E)-2-(3,6-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide.
What is the SMILES notation for 4-[(2E)-2-(3,6-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide?
The canonical SMILES for 4-[(2E)-2-(3,6-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide is Cc1nn2c(C)nnc2s/c1=N/Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(2E)-2-(3,6-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide?
The InChIKey is XWNIMELGZQJLEF-LFIBNONCSA-N. The full InChI is InChI=1S/C12H13N7O2S2/c1-7-11(22-12-17-14-8(2)19(12)18-7)16-15-9-3-5-10(6-4-9)23(13,20)21/h3-6,15H,1-2H3,(H2,13,20,21)/b16-11+.
What are the key properties of 4-[(2E)-2-(3,6-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide?
4-[(2E)-2-(3,6-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide has a molecular weight of 351.42 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-(3,6-dimethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-ylidene)hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 73056743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).