4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;3-[[5-amino-2-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazole-3,5-diamine

C79H86N30O10S8 — CID 160715072

About 4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;3-[[5-amino-2-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazole-3,5-diamine

4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;3-[[5-amino-2-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 160715072) has the molecular formula C79H86N30O10S8 and a molecular weight of 1872.29 g/mol. Its IUPAC name is 4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;3-[[5-amino-2-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;3-[[5-amino-2-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 160715072
• Molecular Formula: C79H86N30O10S8
• Molecular Weight: 1872.29 g/mol
• Exact Mass: 1870.49
• IUPAC Name: 4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;3-[[5-amino-2-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: CN(C)S(=O)(=O)c1ccc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)cc1.Nc1nc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nn1-c1nc2ccccc2s1.Nc1nc(Nc2cccc(S(=O)(=O)NCCN3CCOCC3)c2)n(-c2nc3ccccc3s2)n1.Nc1nc(Nc2cccc(S(=O)(=O)NCCN3CCOCC3)c2)nn1-c1nc2ccccc2s1
• InChI: InChI=1S/2C21H24N8O3S2.C20H21N7O2S2.C17H17N7O2S2/c22-19-26-20(27-29(19)21-25-17-6-1-2-7-18(17)33-21)24-15-4-3-5-16(14-15)34(30,31)23-8-9-28-10-12-32-13-11-28;22-19-26-20(29(27-19)21-25-17-6-1-2-7-18(17)33-21)24-15-4-3-5-16(14-15)34(30,31)23-8-9-28-10-12-32-13-11-28;21-18-24-19(25-27(18)20-23-16-6-2-3-7-17(16)30-20)22-14-8-10-15(11-9-14)31(28,29)26-12-4-1-5-13-26;1-23(2)28(25,26)12-9-7-11(8-10-12)19-16-21-15(18)24(22-16)17-20-13-5-3-4-6-14(13)27-17/h2*1-7,14,23H,8-13H2,(H3,22,24,26,27);2-3,6-11H,1,4-5,12-13H2,(H3,21,22,24,25);3-10H,1-2H3,(H3,18,19,21,22)
• InChIKey: RSJACETWJXSUHH-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 518.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 26
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1872.29
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

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,N-dimethylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;3-[[5-amino-2-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;3-[[5-amino-2-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazole-3,5-diamine (CID 160715072) is 4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;3-[[5-amino-2-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazole-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,N-dimethylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;3-[[5-amino-2-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;3-[[5-amino-2-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazole-3,5-diamine is CN(C)S(=O)(=O)c1ccc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)cc1.Nc1nc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nn1-c1nc2ccccc2s1.Nc1nc(Nc2cccc(S(=O)(=O)NCCN3CCOCC3)c2)n(-c2nc3ccccc3s2)n1.Nc1nc(Nc2cccc(S(=O)(=O)NCCN3CCOCC3)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,N-dimethylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;3-[[5-amino-2-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazole-3,5-diamine?

The InChIKey is RSJACETWJXSUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H24N8O3S2.C20H21N7O2S2.C17H17N7O2S2/c22-19-26-20(27-29(19)21-25-17-6-1-2-7-18(17)33-21)24-15-4-3-5-16(14-15)34(30,31)23-8-9-28-10-12-32-13-11-28;22-19-26-20(29(27-19)21-25-17-6-1-2-7-18(17)33-21)24-15-4-3-5-16(14-15)34(30,31)23-8-9-28-10-12-32-13-11-28;21-18-24-19(25-27(18)20-23-16-6-2-3-7-17(16)30-20)22-14-8-10-15(11-9-14)31(28,29)26-12-4-1-5-13-26;1-23(2)28(25,26)12-9-7-11(8-10-12)19-16-21-15(18)24(22-16)17-20-13-5-3-4-6-14(13)27-17/h2*1-7,14,23H,8-13H2,(H3,22,24,26,27);2-3,6-11H,1,4-5,12-13H2,(H3,21,22,24,25);3-10H,1-2H3,(H3,18,19,21,22).

What are the key properties of 4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;3-[[5-amino-2-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazole-3,5-diamine?

4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N,N-dimethylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;3-[[5-amino-2-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1872.29 g/mol, XLogP of 9.46, 26 rotatable bonds, 10 hydrogen bond donors, and 40 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,N-dimethylbenzenesulfonamide;3-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;3-[[5-amino-2-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]-N-(2-morpholin-4-ylethyl)benzenesulfonamide;1-(1,3-benzothiazol-2-yl)-3-N-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 160715072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).