3-butan-2-yl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-tert-butyl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-3-[3-[4-[(4-dodecoxyphenoxy)sulfinylamino]phenyl]propyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]phenyl]-2-(2,4-dimethylphenoxy)hexanamide;[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenyl] 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate;(2,5-dimethylphenyl) 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate

C116H147Cl6N27O11S4 — CID 54478752

About 3-butan-2-yl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-tert-butyl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-3-[3-[4-[(4-dodecoxyphenoxy)sulfinylamino]phenyl]propyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]phenyl]-2-(2,4-dimethylphenoxy)hexanamide;[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenyl] 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate;(2,5-dimethylphenyl) 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate

3-butan-2-yl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-tert-butyl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-3-[3-[4-[(4-dodecoxyphenoxy)sulfinylamino]phenyl]propyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]phenyl]-2-(2,4-dimethylphenoxy)hexanamide;[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenyl] 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate;(2,5-dimethylphenyl) 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate (PubChem CID 54478752) has the molecular formula C116H147Cl6N27O11S4 and a molecular weight of 2436.62 g/mol. Its IUPAC name is 3-butan-2-yl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-tert-butyl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-3-[3-[4-[(4-dodecoxyphenoxy)sulfinylamino]phenyl]propyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]phenyl]-2-(2,4-dimethylphenoxy)hexanamide;[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenyl] 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate;(2,5-dimethylphenyl) 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate.

Molecular Properties

• Compound Name: 3-butan-2-yl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-tert-butyl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-3-[3-[4-[(4-dodecoxyphenoxy)sulfinylamino]phenyl]propyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]phenyl]-2-(2,4-dimethylphenoxy)hexanamide;[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenyl] 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate;(2,5-dimethylphenyl) 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate
• PubChem CID: 54478752
• Molecular Formula: C116H147Cl6N27O11S4
• Molecular Weight: 2436.62 g/mol
• Exact Mass: 2431.88
• IUPAC Name: 3-butan-2-yl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-tert-butyl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-3-[3-[4-[(4-dodecoxyphenoxy)sulfinylamino]phenyl]propyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]phenyl]-2-(2,4-dimethylphenoxy)hexanamide;[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenyl] 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate;(2,5-dimethylphenyl) 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate
• SMILES: CCC(C)c1nnc2c(Cl)c(C)[nH]n12.CCCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(CCc2nnc3c(Cl)c(C)[nH]n23)cc1.CCCCCCCCCCCCOc1ccc(OS(=O)Nc2ccc(CCCc3nnc4c(Cl)c(C)[nH]n34)cc2)cc1.Cc1[nH]n2c(C(C)(C)C)nnc2c1Cl.Cc1ccc(C)c(OS(=O)CCCc2nnc3c(Cl)c(C)[nH]n23)c1.Cc1ccc(C)c(OS(=O)Nc2ccc(C)c(OS(=O)CCCc3nnc4c(Cl)c(C)[nH]n34)c2)c1
• InChI: InChI=1S/C32H44ClN5O3S.C27H32ClN5O2.C23H26ClN5O4S2.C16H19ClN4O2S.2C9H13ClN4/c1-3-4-5-6-7-8-9-10-11-12-24-40-28-20-22-29(23-21-28)41-42(39)37-27-18-16-26(17-19-27)14-13-15-30-34-35-32-31(33)25(2)36-38(30)32;1-5-6-7-23(35-22-14-8-17(2)16-18(22)3)27(34)29-21-12-9-20(10-13-21)11-15-24-30-31-26-25(28)19(4)32-33(24)26;1-14-7-8-15(2)19(12-14)33-35(31)28-18-10-9-16(3)20(13-18)32-34(30)11-5-6-21-25-26-23-22(24)17(4)27-29(21)23;1-10-6-7-11(2)13(9-10)23-24(22)8-4-5-14-18-19-16-15(17)12(3)20-21(14)16;1-5-6(10)7-11-12-8(9(2,3)4)14(7)13-5;1-4-5(2)8-11-12-9-7(10)6(3)13-14(8)9/h16-23,36-37H,3-15,24H2,1-2H3;8-10,12-14,16,23,32H,5-7,11,15H2,1-4H3,(H,29,34);7-10,12-13,27-28H,5-6,11H2,1-4H3;6-7,9,20H,4-5,8H2,1-3H3;13H,1-4H3;5,13H,4H2,1-3H3
• InChIKey: NGBZDFUDEOEILE-UHFFFAOYSA-N
• XLogP: 27.41
• TPSA: 452.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 48
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2436.62
LogP ≤ 5	27.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-tert-butyl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-3-[3-[4-[(4-dodecoxyphenoxy)sulfinylamino]phenyl]propyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]phenyl]-2-(2,4-dimethylphenoxy)hexanamide;[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenyl] 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate;(2,5-dimethylphenyl) 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate?

The IUPAC name of 3-butan-2-yl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-tert-butyl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-3-[3-[4-[(4-dodecoxyphenoxy)sulfinylamino]phenyl]propyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]phenyl]-2-(2,4-dimethylphenoxy)hexanamide;[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenyl] 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate;(2,5-dimethylphenyl) 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate (CID 54478752) is 3-butan-2-yl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-tert-butyl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-3-[3-[4-[(4-dodecoxyphenoxy)sulfinylamino]phenyl]propyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]phenyl]-2-(2,4-dimethylphenoxy)hexanamide;[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenyl] 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate;(2,5-dimethylphenyl) 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate.

What is the SMILES notation for 3-butan-2-yl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-tert-butyl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-3-[3-[4-[(4-dodecoxyphenoxy)sulfinylamino]phenyl]propyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]phenyl]-2-(2,4-dimethylphenoxy)hexanamide;[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenyl] 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate;(2,5-dimethylphenyl) 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate?

The canonical SMILES for 3-butan-2-yl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-tert-butyl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-3-[3-[4-[(4-dodecoxyphenoxy)sulfinylamino]phenyl]propyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]phenyl]-2-(2,4-dimethylphenoxy)hexanamide;[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenyl] 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate;(2,5-dimethylphenyl) 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate is CCC(C)c1nnc2c(Cl)c(C)[nH]n12.CCCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(CCc2nnc3c(Cl)c(C)[nH]n23)cc1.CCCCCCCCCCCCOc1ccc(OS(=O)Nc2ccc(CCCc3nnc4c(Cl)c(C)[nH]n34)cc2)cc1.Cc1[nH]n2c(C(C)(C)C)nnc2c1Cl.Cc1ccc(C)c(OS(=O)CCCc2nnc3c(Cl)c(C)[nH]n23)c1.Cc1ccc(C)c(OS(=O)Nc2ccc(C)c(OS(=O)CCCc3nnc4c(Cl)c(C)[nH]n34)c2)c1.

What is the InChIKey of 3-butan-2-yl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-tert-butyl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-3-[3-[4-[(4-dodecoxyphenoxy)sulfinylamino]phenyl]propyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]phenyl]-2-(2,4-dimethylphenoxy)hexanamide;[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenyl] 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate;(2,5-dimethylphenyl) 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate?

The InChIKey is NGBZDFUDEOEILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44ClN5O3S.C27H32ClN5O2.C23H26ClN5O4S2.C16H19ClN4O2S.2C9H13ClN4/c1-3-4-5-6-7-8-9-10-11-12-24-40-28-20-22-29(23-21-28)41-42(39)37-27-18-16-26(17-19-27)14-13-15-30-34-35-32-31(33)25(2)36-38(30)32;1-5-6-7-23(35-22-14-8-17(2)16-18(22)3)27(34)29-21-12-9-20(10-13-21)11-15-24-30-31-26-25(28)19(4)32-33(24)26;1-14-7-8-15(2)19(12-14)33-35(31)28-18-10-9-16(3)20(13-18)32-34(30)11-5-6-21-25-26-23-22(24)17(4)27-29(21)23;1-10-6-7-11(2)13(9-10)23-24(22)8-4-5-14-18-19-16-15(17)12(3)20-21(14)16;1-5-6(10)7-11-12-8(9(2,3)4)14(7)13-5;1-4-5(2)8-11-12-9-7(10)6(3)13-14(8)9/h16-23,36-37H,3-15,24H2,1-2H3;8-10,12-14,16,23,32H,5-7,11,15H2,1-4H3,(H,29,34);7-10,12-13,27-28H,5-6,11H2,1-4H3;6-7,9,20H,4-5,8H2,1-3H3;13H,1-4H3;5,13H,4H2,1-3H3.

What are the key properties of 3-butan-2-yl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-tert-butyl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-3-[3-[4-[(4-dodecoxyphenoxy)sulfinylamino]phenyl]propyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]phenyl]-2-(2,4-dimethylphenoxy)hexanamide;[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenyl] 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate;(2,5-dimethylphenyl) 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate?

3-butan-2-yl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-tert-butyl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-3-[3-[4-[(4-dodecoxyphenoxy)sulfinylamino]phenyl]propyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]phenyl]-2-(2,4-dimethylphenoxy)hexanamide;[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenyl] 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate;(2,5-dimethylphenyl) 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate has a molecular weight of 2436.62 g/mol, XLogP of 27.41, 48 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-yl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;3-tert-butyl-7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;7-chloro-3-[3-[4-[(4-dodecoxyphenoxy)sulfinylamino]phenyl]propyl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;N-[4-[2-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]phenyl]-2-(2,4-dimethylphenoxy)hexanamide;[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenyl] 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate;(2,5-dimethylphenyl) 3-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propane-1-sulfinate is sourced from PubChem (CID 54478752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).