4-[[5-amino-1-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazole-6-carboxylic acid;4-[[5-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]ethyl]carbamate

C66H69N33O12S6 — CID 158435407

About 4-[[5-amino-1-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazole-6-carboxylic acid;4-[[5-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]ethyl]carbamate

4-[[5-amino-1-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazole-6-carboxylic acid;4-[[5-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]ethyl]carbamate (PubChem CID 158435407) has the molecular formula C66H69N33O12S6 and a molecular weight of 1708.90 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazole-6-carboxylic acid;4-[[5-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: 4-[[5-amino-1-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazole-6-carboxylic acid;4-[[5-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]ethyl]carbamate
• PubChem CID: 158435407
• Molecular Formula: C66H69N33O12S6
• Molecular Weight: 1708.90 g/mol
• Exact Mass: 1707.41
• IUPAC Name: 4-[[5-amino-1-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazole-6-carboxylic acid;4-[[5-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]ethyl]carbamate
• SMILES: CNc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1nc2c(s1)CCCC2.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1nc2ccc(C(=O)O)cc2s1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1nccc(NCCNC(=O)OCc2ccccc2)n1
• InChI: InChI=1S/C22H24N10O4S.C16H13N7O4S2.C15H17N7O2S2.C13H15N9O2S/c23-19-30-20(28-16-6-8-17(9-7-16)37(24,34)35)31-32(19)21-26-11-10-18(29-21)25-12-13-27-22(33)36-14-15-4-2-1-3-5-15;17-14-21-15(19-9-2-4-10(5-3-9)29(18,26)27)22-23(14)16-20-11-6-1-8(13(24)25)7-12(11)28-16;16-13-20-14(18-9-5-7-10(8-6-9)26(17,23)24)21-22(13)15-19-11-3-1-2-4-12(11)25-15;1-16-10-6-11(18-7-17-10)22-12(14)20-13(21-22)19-8-2-4-9(5-3-8)25(15,23)24/h1-11H,12-14H2,(H,27,33)(H2,24,34,35)(H,25,26,29)(H3,23,28,30,31);1-7H,(H,24,25)(H2,18,26,27)(H3,17,19,21,22);5-8H,1-4H2,(H2,17,23,24)(H3,16,18,20,21);2-7H,1H3,(H2,15,23,24)(H,16,17,18)(H3,14,19,20,21)
• InChIKey: HCDWETGJBZLYFL-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 692.71 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 41
• Rotatable Bonds: 24
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1708.90
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazole-6-carboxylic acid;4-[[5-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]ethyl]carbamate?

The IUPAC name of 4-[[5-amino-1-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazole-6-carboxylic acid;4-[[5-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]ethyl]carbamate (CID 158435407) is 4-[[5-amino-1-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazole-6-carboxylic acid;4-[[5-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]ethyl]carbamate.

What is the SMILES notation for 4-[[5-amino-1-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazole-6-carboxylic acid;4-[[5-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]ethyl]carbamate?

The canonical SMILES for 4-[[5-amino-1-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazole-6-carboxylic acid;4-[[5-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]ethyl]carbamate is CNc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1nc2c(s1)CCCC2.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1nc2ccc(C(=O)O)cc2s1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1nccc(NCCNC(=O)OCc2ccccc2)n1.

What is the InChIKey of 4-[[5-amino-1-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazole-6-carboxylic acid;4-[[5-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]ethyl]carbamate?

The InChIKey is HCDWETGJBZLYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N10O4S.C16H13N7O4S2.C15H17N7O2S2.C13H15N9O2S/c23-19-30-20(28-16-6-8-17(9-7-16)37(24,34)35)31-32(19)21-26-11-10-18(29-21)25-12-13-27-22(33)36-14-15-4-2-1-3-5-15;17-14-21-15(19-9-2-4-10(5-3-9)29(18,26)27)22-23(14)16-20-11-6-1-8(13(24)25)7-12(11)28-16;16-13-20-14(18-9-5-7-10(8-6-9)26(17,23)24)21-22(13)15-19-11-3-1-2-4-12(11)25-15;1-16-10-6-11(18-7-17-10)22-12(14)20-13(21-22)19-8-2-4-9(5-3-8)25(15,23)24/h1-11H,12-14H2,(H,27,33)(H2,24,34,35)(H,25,26,29)(H3,23,28,30,31);1-7H,(H,24,25)(H2,18,26,27)(H3,17,19,21,22);5-8H,1-4H2,(H2,17,23,24)(H3,16,18,20,21);2-7H,1H3,(H2,15,23,24)(H,16,17,18)(H3,14,19,20,21).

What are the key properties of 4-[[5-amino-1-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazole-6-carboxylic acid;4-[[5-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]ethyl]carbamate?

4-[[5-amino-1-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazole-6-carboxylic acid;4-[[5-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]ethyl]carbamate has a molecular weight of 1708.90 g/mol, XLogP of 4.57, 24 rotatable bonds, 16 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-1-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazole-6-carboxylic acid;4-[[5-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[2-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 158435407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).