(E)-bis[(E)-[(E)-diazenyldiazenyl]diazenyl]diazene;8-bromo-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methylsulfinyl-[1,2,4]triazolo[4,3-c]pyrimidine;tert-butyl N-[1-(8-bromo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate;deuterioethane;2,3-dichlorobenzenethiol;methane

C95H133Br3Cl6N42O9S5 — CID 167634275

About (E)-bis[(E)-[(E)-diazenyldiazenyl]diazenyl]diazene;8-bromo-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methylsulfinyl-[1,2,4]triazolo[4,3-c]pyrimidine;tert-butyl N-[1-(8-bromo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate;deuterioethane;2,3-dichlorobenzenethiol;methane

(E)-bis[(E)-[(E)-diazenyldiazenyl]diazenyl]diazene;8-bromo-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methylsulfinyl-[1,2,4]triazolo[4,3-c]pyrimidine;tert-butyl N-[1-(8-bromo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate;deuterioethane;2,3-dichlorobenzenethiol;methane (PubChem CID 167634275) has the molecular formula C95H133Br3Cl6N42O9S5 and a molecular weight of 2622.17 g/mol. Its IUPAC name is (E)-bis[(E)-[(E)-diazenyldiazenyl]diazenyl]diazene;8-bromo-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methylsulfinyl-[1,2,4]triazolo[4,3-c]pyrimidine;tert-butyl N-[1-(8-bromo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate;deuterioethane;2,3-dichlorobenzenethiol;methane.

Molecular Properties

• Compound Name: (E)-bis[(E)-[(E)-diazenyldiazenyl]diazenyl]diazene;8-bromo-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methylsulfinyl-[1,2,4]triazolo[4,3-c]pyrimidine;tert-butyl N-[1-(8-bromo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate;deuterioethane;2,3-dichlorobenzenethiol;methane
• PubChem CID: 167634275
• Molecular Formula: C95H133Br3Cl6N42O9S5
• Molecular Weight: 2622.17 g/mol
• Exact Mass: 2614.57
• IUPAC Name: (E)-bis[(E)-[(E)-diazenyldiazenyl]diazenyl]diazene;8-bromo-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methylsulfinyl-[1,2,4]triazolo[4,3-c]pyrimidine;tert-butyl N-[1-(8-bromo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate;deuterioethane;2,3-dichlorobenzenethiol;methane
• SMILES: C.C.CC1(NC(=O)OC(C)(C)C)CCN(c2ncc(Br)c3nncn23)CC1.CC1(NC(=O)OC(C)(C)C)CCN(c2ncc(Sc3cccc(Cl)c3Cl)c3ncnn23)CC1.CC1(NC(=O)OC(C)(C)C)CCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nncn23)CC1.CC1(NC(=O)OC(C)(C)C)CCNCC1.CS(=O)c1ncc(Br)c2nncn12.CSc1ncc(Br)c2nncn12.Sc1cccc(Cl)c1Cl.[2H]CC.[2H]CC.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/[H]
• InChI: InChI=1S/2C22H26Cl2N6O2S.C16H23BrN6O2.C11H22N2O2.C6H5BrN4OS.C6H5BrN4S.C6H4Cl2S.2C2H6.2CH4.H2N14/c1-21(2,3)32-20(31)27-22(4)8-10-29(11-9-22)19-25-12-16(18-28-26-13-30(18)19)33-15-7-5-6-14(23)17(15)24;1-21(2,3)32-20(31)28-22(4)8-10-29(11-9-22)19-25-12-16(18-26-13-27-30(18)19)33-15-7-5-6-14(23)17(15)24;1-15(2,3)25-14(24)20-16(4)5-7-22(8-6-16)13-18-9-11(17)12-21-19-10-23(12)13;1-10(2,3)15-9(14)13-11(4)5-7-12-8-6-11;1-13(12)6-8-2-4(7)5-10-9-3-11(5)6;1-12-6-8-2-4(7)5-10-9-3-11(5)6;7-4-2-1-3-5(9)6(4)8;2*1-2;;;1-3-5-7-9-11-13-14-12-10-8-6-4-2/h5-7,12-13H,8-11H2,1-4H3,(H,27,31);5-7,12-13H,8-11H2,1-4H3,(H,28,31);9-10H,5-8H2,1-4H3,(H,20,24);12H,5-8H2,1-4H3,(H,13,14);2-3H,1H3;2-3H,1H3;1-3,9H;2*1-2H3;2*1H4;1-2H/b;;;;;;;;;;;3-1+,4-2+,7-5+,8-6+,11-9+,12-10+,14-13+/i;;;;;;;2*1D
• InChIKey: OGCKRLMWMQBBTN-TVEAGKSOSA-N
• XLogP: 26.99
• TPSA: 603.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 19
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2622.17
LogP ≤ 5	26.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-bis[(E)-[(E)-diazenyldiazenyl]diazenyl]diazene;8-bromo-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methylsulfinyl-[1,2,4]triazolo[4,3-c]pyrimidine;tert-butyl N-[1-(8-bromo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate;deuterioethane;2,3-dichlorobenzenethiol;methane?

The IUPAC name of (E)-bis[(E)-[(E)-diazenyldiazenyl]diazenyl]diazene;8-bromo-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methylsulfinyl-[1,2,4]triazolo[4,3-c]pyrimidine;tert-butyl N-[1-(8-bromo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate;deuterioethane;2,3-dichlorobenzenethiol;methane (CID 167634275) is (E)-bis[(E)-[(E)-diazenyldiazenyl]diazenyl]diazene;8-bromo-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methylsulfinyl-[1,2,4]triazolo[4,3-c]pyrimidine;tert-butyl N-[1-(8-bromo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate;deuterioethane;2,3-dichlorobenzenethiol;methane.

What is the SMILES notation for (E)-bis[(E)-[(E)-diazenyldiazenyl]diazenyl]diazene;8-bromo-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methylsulfinyl-[1,2,4]triazolo[4,3-c]pyrimidine;tert-butyl N-[1-(8-bromo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate;deuterioethane;2,3-dichlorobenzenethiol;methane?

The canonical SMILES for (E)-bis[(E)-[(E)-diazenyldiazenyl]diazenyl]diazene;8-bromo-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methylsulfinyl-[1,2,4]triazolo[4,3-c]pyrimidine;tert-butyl N-[1-(8-bromo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate;deuterioethane;2,3-dichlorobenzenethiol;methane is C.C.CC1(NC(=O)OC(C)(C)C)CCN(c2ncc(Br)c3nncn23)CC1.CC1(NC(=O)OC(C)(C)C)CCN(c2ncc(Sc3cccc(Cl)c3Cl)c3ncnn23)CC1.CC1(NC(=O)OC(C)(C)C)CCN(c2ncc(Sc3cccc(Cl)c3Cl)c3nncn23)CC1.CC1(NC(=O)OC(C)(C)C)CCNCC1.CS(=O)c1ncc(Br)c2nncn12.CSc1ncc(Br)c2nncn12.Sc1cccc(Cl)c1Cl.[2H]CC.[2H]CC.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/[H].

What is the InChIKey of (E)-bis[(E)-[(E)-diazenyldiazenyl]diazenyl]diazene;8-bromo-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methylsulfinyl-[1,2,4]triazolo[4,3-c]pyrimidine;tert-butyl N-[1-(8-bromo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate;deuterioethane;2,3-dichlorobenzenethiol;methane?

The InChIKey is OGCKRLMWMQBBTN-TVEAGKSOSA-N. The full InChI is InChI=1S/2C22H26Cl2N6O2S.C16H23BrN6O2.C11H22N2O2.C6H5BrN4OS.C6H5BrN4S.C6H4Cl2S.2C2H6.2CH4.H2N14/c1-21(2,3)32-20(31)27-22(4)8-10-29(11-9-22)19-25-12-16(18-28-26-13-30(18)19)33-15-7-5-6-14(23)17(15)24;1-21(2,3)32-20(31)28-22(4)8-10-29(11-9-22)19-25-12-16(18-26-13-27-30(18)19)33-15-7-5-6-14(23)17(15)24;1-15(2,3)25-14(24)20-16(4)5-7-22(8-6-16)13-18-9-11(17)12-21-19-10-23(12)13;1-10(2,3)15-9(14)13-11(4)5-7-12-8-6-11;1-13(12)6-8-2-4(7)5-10-9-3-11(5)6;1-12-6-8-2-4(7)5-10-9-3-11(5)6;7-4-2-1-3-5(9)6(4)8;2*1-2;;;1-3-5-7-9-11-13-14-12-10-8-6-4-2/h5-7,12-13H,8-11H2,1-4H3,(H,27,31);5-7,12-13H,8-11H2,1-4H3,(H,28,31);9-10H,5-8H2,1-4H3,(H,20,24);12H,5-8H2,1-4H3,(H,13,14);2-3H,1H3;2-3H,1H3;1-3,9H;2*1-2H3;2*1H4;1-2H/b;;;;;;;;;;;3-1+,4-2+,7-5+,8-6+,11-9+,12-10+,14-13+/i;;;;;;;2*1D;;;.

What are the key properties of (E)-bis[(E)-[(E)-diazenyldiazenyl]diazenyl]diazene;8-bromo-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methylsulfinyl-[1,2,4]triazolo[4,3-c]pyrimidine;tert-butyl N-[1-(8-bromo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate;deuterioethane;2,3-dichlorobenzenethiol;methane?

(E)-bis[(E)-[(E)-diazenyldiazenyl]diazenyl]diazene;8-bromo-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methylsulfinyl-[1,2,4]triazolo[4,3-c]pyrimidine;tert-butyl N-[1-(8-bromo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate;deuterioethane;2,3-dichlorobenzenethiol;methane has a molecular weight of 2622.17 g/mol, XLogP of 26.99, 19 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-bis[(E)-[(E)-diazenyldiazenyl]diazenyl]diazene;8-bromo-5-methylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methylsulfinyl-[1,2,4]triazolo[4,3-c]pyrimidine;tert-butyl N-[1-(8-bromo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[8-(2,3-dichlorophenyl)sulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-(4-methylpiperidin-4-yl)carbamate;deuterioethane;2,3-dichlorobenzenethiol;methane is sourced from PubChem (CID 167634275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).