4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine;2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine

C78H86N31O8S8+ — CID 160887598

About 4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine;2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine

4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine;2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine (PubChem CID 160887598) has the molecular formula C78H86N31O8S8+ and a molecular weight of 1842.29 g/mol. Its IUPAC name is 4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine;2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine.

Molecular Properties

• Compound Name: 4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine;2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine
• PubChem CID: 160887598
• Molecular Formula: C78H86N31O8S8+
• Molecular Weight: 1842.29 g/mol
• Exact Mass: 1840.50
• IUPAC Name: 4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine;2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine
• SMILES: CN1CCN(S(=O)(=O)c2cccc(Nc3nc(N)[n+](-c4nc5ccccc5s4)[nH]3)c2)CC1.CN1CCN(S(=O)(=O)c2cccc(Nc3nc(N)n(-c4nc5ccccc5s4)n3)c2)CC1.CNS(=O)(=O)c1ccc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)cc1.Nc1nc(Nc2cccc(S(=O)(=O)NCCN3CCCCC3)c2)nn1-c1nc2ccccc2s1
• InChI: InChI=1S/C22H26N8O2S2.2C20H22N8O2S2.C16H15N7O2S2/c23-20-27-21(28-30(20)22-26-18-9-2-3-10-19(18)33-22)25-16-7-6-8-17(15-16)34(31,32)24-11-14-29-12-4-1-5-13-29;2*1-26-9-11-27(12-10-26)32(29,30)15-6-4-5-14(13-15)22-19-24-18(21)28(25-19)20-23-16-7-2-3-8-17(16)31-20;1-18-27(24,25)11-8-6-10(7-9-11)19-15-21-14(17)23(22-15)16-20-12-4-2-3-5-13(12)26-16/h2-3,6-10,15,24H,1,4-5,11-14H2,(H3,23,25,27,28);2*2-8,13H,9-12H2,1H3,(H3,21,22,24,25);2-9,18H,1H3,(H3,17,19,21,22)/p+1
• InChIKey: NDMBVDDEDIASJU-UHFFFAOYSA-O
• XLogP: 8.77
• TPSA: 505.27 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 23
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1842.29
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine;2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine?

The IUPAC name of 4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine;2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine (CID 160887598) is 4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine;2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine.

What is the SMILES notation for 4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine;2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine?

The canonical SMILES for 4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine;2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine is CN1CCN(S(=O)(=O)c2cccc(Nc3nc(N)[n+](-c4nc5ccccc5s4)[nH]3)c2)CC1.CN1CCN(S(=O)(=O)c2cccc(Nc3nc(N)n(-c4nc5ccccc5s4)n3)c2)CC1.CNS(=O)(=O)c1ccc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)cc1.Nc1nc(Nc2cccc(S(=O)(=O)NCCN3CCCCC3)c2)nn1-c1nc2ccccc2s1.

What is the InChIKey of 4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine;2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine?

The InChIKey is NDMBVDDEDIASJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N8O2S2.2C20H22N8O2S2.C16H15N7O2S2/c23-20-27-21(28-30(20)22-26-18-9-2-3-10-19(18)33-22)25-16-7-6-8-17(15-16)34(31,32)24-11-14-29-12-4-1-5-13-29;2*1-26-9-11-27(12-10-26)32(29,30)15-6-4-5-14(13-15)22-19-24-18(21)28(25-19)20-23-16-7-2-3-8-17(16)31-20;1-18-27(24,25)11-8-6-10(7-9-11)19-15-21-14(17)23(22-15)16-20-12-4-2-3-5-13(12)26-16/h2-3,6-10,15,24H,1,4-5,11-14H2,(H3,23,25,27,28);2*2-8,13H,9-12H2,1H3,(H3,21,22,24,25);2-9,18H,1H3,(H3,17,19,21,22)/p+1.

What are the key properties of 4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine;2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine?

4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine;2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine has a molecular weight of 1842.29 g/mol, XLogP of 8.77, 23 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-methylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-piperidin-1-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3,5-diamine;2-(1,3-benzothiazol-2-yl)-5-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-1,2,4-triazol-2-ium-3,5-diamine is sourced from PubChem (CID 160887598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).