6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate

C56H80Cl3N13O5S — CID 54547686

About 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate

6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate (PubChem CID 54547686) has the molecular formula C56H80Cl3N13O5S and a molecular weight of 1153.77 g/mol. Its IUPAC name is 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate.

Molecular Properties

• Compound Name: 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate
• PubChem CID: 54547686
• Molecular Formula: C56H80Cl3N13O5S
• Molecular Weight: 1153.77 g/mol
• Exact Mass: 1151.52
• IUPAC Name: 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate
• SMILES: CCCCCCCCCCCCC(Oc1ccc(OS(=O)c2ccc(O)cc2)cc1)C(=O)NC(C)Cc1nc2c(Cl)c(C)[nH]n2n1.CCCCCc1nnc2c(Cl)c(C(C)(C)C)[nH]n12.Cc1nnc2c(Cl)c(C(C)(C)C)[nH]n12
• InChI: InChI=1S/C34H46ClN5O5S.C13H21ClN4.C9H13ClN4/c1-4-5-6-7-8-9-10-11-12-13-14-30(34(42)36-24(2)23-31-37-33-32(35)25(3)38-40(33)39-31)44-27-17-19-28(20-18-27)45-46(43)29-21-15-26(41)16-22-29;1-5-6-7-8-9-15-16-12-10(14)11(13(2,3)4)17-18(9)12;1-5-11-12-8-6(10)7(9(2,3)4)13-14(5)8/h15-22,24,30,38,41H,4-14,23H2,1-3H3,(H,36,42);17H,5-8H2,1-4H3;13H,1-4H3
• InChIKey: GGPNJURKIJUPAF-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 222.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.77
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate?

The IUPAC name of 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate (CID 54547686) is 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate.

What is the SMILES notation for 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate?

The canonical SMILES for 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate is CCCCCCCCCCCCC(Oc1ccc(OS(=O)c2ccc(O)cc2)cc1)C(=O)NC(C)Cc1nc2c(Cl)c(C)[nH]n2n1.CCCCCc1nnc2c(Cl)c(C(C)(C)C)[nH]n12.Cc1nnc2c(Cl)c(C(C)(C)C)[nH]n12.

What is the InChIKey of 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate?

The InChIKey is GGPNJURKIJUPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46ClN5O5S.C13H21ClN4.C9H13ClN4/c1-4-5-6-7-8-9-10-11-12-13-14-30(34(42)36-24(2)23-31-37-33-32(35)25(3)38-40(33)39-31)44-27-17-19-28(20-18-27)45-46(43)29-21-15-26(41)16-22-29;1-5-6-7-8-9-15-16-12-10(14)11(13(2,3)4)17-18(9)12;1-5-11-12-8-6(10)7(9(2,3)4)13-14(5)8/h15-22,24,30,38,41H,4-14,23H2,1-3H3,(H,36,42);17H,5-8H2,1-4H3;13H,1-4H3.

What are the key properties of 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate?

6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate has a molecular weight of 1153.77 g/mol, XLogP of 13.69, 24 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-7-chloro-3-methyl-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-7-chloro-3-pentyl-5H-pyrazolo[5,1-c][1,2,4]triazole;[4-[1-[1-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propan-2-ylamino]-1-oxotetradecan-2-yl]oxyphenyl] 4-hydroxybenzenesulfinate is sourced from PubChem (CID 54547686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).