4-[[5-amino-1-[6-(2-aminoethyl)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-3-amino-1-phenylpropyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

C73H82N36O8S5 — CID 159490225

About 4-[[5-amino-1-[6-(2-aminoethyl)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-3-amino-1-phenylpropyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

4-[[5-amino-1-[6-(2-aminoethyl)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-3-amino-1-phenylpropyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 159490225) has the molecular formula C73H82N36O8S5 and a molecular weight of 1752.04 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-(2-aminoethyl)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-3-amino-1-phenylpropyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-amino-1-[6-(2-aminoethyl)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-3-amino-1-phenylpropyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• PubChem CID: 159490225
• Molecular Formula: C73H82N36O8S5
• Molecular Weight: 1752.04 g/mol
• Exact Mass: 1750.57
• IUPAC Name: 4-[[5-amino-1-[6-(2-aminoethyl)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-3-amino-1-phenylpropyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• SMILES: CCc1c(NC)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.C[C@H](Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1)c1ccccc1.NCC[C@@H](Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1)c1ccccc1.NCCc1ccc2nc(-n3nc(Nc4ccc(S(N)(=O)=O)cc4)nc3N)sc2c1
• InChI: InChI=1S/C21H24N10O2S.C20H21N9O2S.C17H18N8O2S2.C15H19N9O2S/c22-11-10-17(14-4-2-1-3-5-14)28-18-12-19(26-13-25-18)31-20(23)29-21(30-31)27-15-6-8-16(9-7-15)34(24,32)33;1-13(14-5-3-2-4-6-14)25-17-11-18(24-12-23-17)29-19(21)27-20(28-29)26-15-7-9-16(10-8-15)32(22,30)31;18-8-7-10-1-6-13-14(9-10)28-17(22-13)25-15(19)23-16(24-25)21-11-2-4-12(5-3-11)29(20,26)27;1-3-11-12(18-2)19-8-20-13(11)24-14(16)22-15(23-24)21-9-4-6-10(7-5-9)27(17,25)26/h1-9,12-13,17H,10-11,22H2,(H2,24,32,33)(H,25,26,28)(H3,23,27,29,30);2-13H,1H3,(H2,22,30,31)(H,23,24,25)(H3,21,26,27,28);1-6,9H,7-8,18H2,(H2,20,26,27)(H3,19,21,23,24);4-8H,3H2,1-2H3,(H2,17,25,26)(H,18,19,20)(H3,16,21,22,23)/t17-;13-;;/m10../s1
• InChIKey: LYCCIKQSJSGYEJ-QCIYWUKGSA-N
• XLogP: 5.72
• TPSA: 694.04 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 41
• Rotatable Bonds: 28
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1752.04
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[6-(2-aminoethyl)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-3-amino-1-phenylpropyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The IUPAC name of 4-[[5-amino-1-[6-(2-aminoethyl)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-3-amino-1-phenylpropyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 159490225) is 4-[[5-amino-1-[6-(2-aminoethyl)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-3-amino-1-phenylpropyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

What is the SMILES notation for 4-[[5-amino-1-[6-(2-aminoethyl)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-3-amino-1-phenylpropyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The canonical SMILES for 4-[[5-amino-1-[6-(2-aminoethyl)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-3-amino-1-phenylpropyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is CCc1c(NC)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.C[C@H](Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1)c1ccccc1.NCC[C@@H](Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1)c1ccccc1.NCCc1ccc2nc(-n3nc(Nc4ccc(S(N)(=O)=O)cc4)nc3N)sc2c1.

What is the InChIKey of 4-[[5-amino-1-[6-(2-aminoethyl)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-3-amino-1-phenylpropyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The InChIKey is LYCCIKQSJSGYEJ-QCIYWUKGSA-N. The full InChI is InChI=1S/C21H24N10O2S.C20H21N9O2S.C17H18N8O2S2.C15H19N9O2S/c22-11-10-17(14-4-2-1-3-5-14)28-18-12-19(26-13-25-18)31-20(23)29-21(30-31)27-15-6-8-16(9-7-15)34(24,32)33;1-13(14-5-3-2-4-6-14)25-17-11-18(24-12-23-17)29-19(21)27-20(28-29)26-15-7-9-16(10-8-15)32(22,30)31;18-8-7-10-1-6-13-14(9-10)28-17(22-13)25-15(19)23-16(24-25)21-11-2-4-12(5-3-11)29(20,26)27;1-3-11-12(18-2)19-8-20-13(11)24-14(16)22-15(23-24)21-9-4-6-10(7-5-9)27(17,25)26/h1-9,12-13,17H,10-11,22H2,(H2,24,32,33)(H,25,26,28)(H3,23,27,29,30);2-13H,1H3,(H2,22,30,31)(H,23,24,25)(H3,21,26,27,28);1-6,9H,7-8,18H2,(H2,20,26,27)(H3,19,21,23,24);4-8H,3H2,1-2H3,(H2,17,25,26)(H,18,19,20)(H3,16,21,22,23)/t17-;13-;;/m10../s1.

What are the key properties of 4-[[5-amino-1-[6-(2-aminoethyl)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-3-amino-1-phenylpropyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

4-[[5-amino-1-[6-(2-aminoethyl)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-3-amino-1-phenylpropyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 1752.04 g/mol, XLogP of 5.72, 28 rotatable bonds, 17 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-1-[6-(2-aminoethyl)-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-3-amino-1-phenylpropyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-ethyl-6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 159490225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).