N-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanesulfonamide;N'-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-N,N-dimethylmethanimidamide;3-[[5-amino-1-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-[[5-amino-1-(1-methylbenzimidazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide

C66H64N30O9S7 — CID 159605560

About N-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanesulfonamide;N'-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-N,N-dimethylmethanimidamide;3-[[5-amino-1-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-[[5-amino-1-(1-methylbenzimidazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide

N-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanesulfonamide;N'-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-N,N-dimethylmethanimidamide;3-[[5-amino-1-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-[[5-amino-1-(1-methylbenzimidazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 159605560) has the molecular formula C66H64N30O9S7 and a molecular weight of 1645.91 g/mol. Its IUPAC name is N-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanesulfonamide;N'-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-N,N-dimethylmethanimidamide;3-[[5-amino-1-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-[[5-amino-1-(1-methylbenzimidazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanesulfonamide;N'-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-N,N-dimethylmethanimidamide;3-[[5-amino-1-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-[[5-amino-1-(1-methylbenzimidazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• PubChem CID: 159605560
• Molecular Formula: C66H64N30O9S7
• Molecular Weight: 1645.91 g/mol
• Exact Mass: 1644.35
• IUPAC Name: N-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanesulfonamide;N'-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-N,N-dimethylmethanimidamide;3-[[5-amino-1-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-[[5-amino-1-(1-methylbenzimidazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• SMILES: CN(C)C=NS(=O)(=O)c1cccc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)c1.COc1ccc2nc(-n3nc(Nc4cccc(S(N)(=O)=O)c4)nc3N)sc2c1.CS(=O)(=O)Nc1ccc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)cc1.Cn1c(-n2nc(Nc3cccc(S(N)(=O)=O)c3)nc2N)nc2ccccc21
• InChI: InChI=1S/C18H18N8O2S2.C16H16N8O2S.C16H15N7O3S2.C16H15N7O2S2/c1-25(2)11-20-30(27,28)13-7-5-6-12(10-13)21-17-23-16(19)26(24-17)18-22-14-8-3-4-9-15(14)29-18;1-23-13-8-3-2-7-12(13)20-16(23)24-14(17)21-15(22-24)19-10-5-4-6-11(9-10)27(18,25)26;1-26-10-5-6-12-13(8-10)27-16(20-12)23-14(17)21-15(22-23)19-9-3-2-4-11(7-9)28(18,24)25;1-27(24,25)22-11-8-6-10(7-9-11)18-15-20-14(17)23(21-15)16-19-12-4-2-3-5-13(12)26-16/h3-11H,1-2H3,(H3,19,21,23,24);2-9H,1H3,(H2,18,25,26)(H3,17,19,21,22);2-8H,1H3,(H2,18,24,25)(H3,17,19,21,22);2-9,22H,1H3,(H3,17,18,20,21)
• InChIKey: MMAQSVPHCGZZQA-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 556.99 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 20
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1645.91
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanesulfonamide;N'-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-N,N-dimethylmethanimidamide;3-[[5-amino-1-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-[[5-amino-1-(1-methylbenzimidazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The IUPAC name of N-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanesulfonamide;N'-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-N,N-dimethylmethanimidamide;3-[[5-amino-1-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-[[5-amino-1-(1-methylbenzimidazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 159605560) is N-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanesulfonamide;N'-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-N,N-dimethylmethanimidamide;3-[[5-amino-1-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-[[5-amino-1-(1-methylbenzimidazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanesulfonamide;N'-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-N,N-dimethylmethanimidamide;3-[[5-amino-1-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-[[5-amino-1-(1-methylbenzimidazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The canonical SMILES for N-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanesulfonamide;N'-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-N,N-dimethylmethanimidamide;3-[[5-amino-1-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-[[5-amino-1-(1-methylbenzimidazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide is CN(C)C=NS(=O)(=O)c1cccc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)c1.COc1ccc2nc(-n3nc(Nc4cccc(S(N)(=O)=O)c4)nc3N)sc2c1.CS(=O)(=O)Nc1ccc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)cc1.Cn1c(-n2nc(Nc3cccc(S(N)(=O)=O)c3)nc2N)nc2ccccc21.

What is the InChIKey of N-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanesulfonamide;N'-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-N,N-dimethylmethanimidamide;3-[[5-amino-1-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-[[5-amino-1-(1-methylbenzimidazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The InChIKey is MMAQSVPHCGZZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O2S2.C16H16N8O2S.C16H15N7O3S2.C16H15N7O2S2/c1-25(2)11-20-30(27,28)13-7-5-6-12(10-13)21-17-23-16(19)26(24-17)18-22-14-8-3-4-9-15(14)29-18;1-23-13-8-3-2-7-12(13)20-16(23)24-14(17)21-15(22-24)19-10-5-4-6-11(9-10)27(18,25)26;1-26-10-5-6-12-13(8-10)27-16(20-12)23-14(17)21-15(22-23)19-9-3-2-4-11(7-9)28(18,24)25;1-27(24,25)22-11-8-6-10(7-9-11)18-15-20-14(17)23(21-15)16-19-12-4-2-3-5-13(12)26-16/h3-11H,1-2H3,(H3,19,21,23,24);2-9H,1H3,(H2,18,25,26)(H3,17,19,21,22);2-8H,1H3,(H2,18,24,25)(H3,17,19,21,22);2-9,22H,1H3,(H3,17,18,20,21).

What are the key properties of N-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanesulfonamide;N'-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-N,N-dimethylmethanimidamide;3-[[5-amino-1-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-[[5-amino-1-(1-methylbenzimidazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

N-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanesulfonamide;N'-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-N,N-dimethylmethanimidamide;3-[[5-amino-1-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-[[5-amino-1-(1-methylbenzimidazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 1645.91 g/mol, XLogP of 8.04, 20 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanesulfonamide;N'-[3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]sulfonyl-N,N-dimethylmethanimidamide;3-[[5-amino-1-(6-methoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;3-[[5-amino-1-(1-methylbenzimidazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 159605560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).