6-tert-butyl-3-[3-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;(4-phenylmethoxyphenyl) 4-[1-oxo-1-[2,4,6-trimethyl-3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)anilino]dodecan-2-yl]oxybenzenesulfinate

C74H91ClN10O8S2 — CID 54241221

About 6-tert-butyl-3-[3-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;(4-phenylmethoxyphenyl) 4-[1-oxo-1-[2,4,6-trimethyl-3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)anilino]dodecan-2-yl]oxybenzenesulfinate

6-tert-butyl-3-[3-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;(4-phenylmethoxyphenyl) 4-[1-oxo-1-[2,4,6-trimethyl-3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)anilino]dodecan-2-yl]oxybenzenesulfinate (PubChem CID 54241221) has the molecular formula C74H91ClN10O8S2 and a molecular weight of 1348.19 g/mol. Its IUPAC name is 6-tert-butyl-3-[3-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;(4-phenylmethoxyphenyl) 4-[1-oxo-1-[2,4,6-trimethyl-3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)anilino]dodecan-2-yl]oxybenzenesulfinate.

Molecular Properties

• Compound Name: 6-tert-butyl-3-[3-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;(4-phenylmethoxyphenyl) 4-[1-oxo-1-[2,4,6-trimethyl-3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)anilino]dodecan-2-yl]oxybenzenesulfinate
• PubChem CID: 54241221
• Molecular Formula: C74H91ClN10O8S2
• Molecular Weight: 1348.19 g/mol
• Exact Mass: 1346.62
• IUPAC Name: 6-tert-butyl-3-[3-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;(4-phenylmethoxyphenyl) 4-[1-oxo-1-[2,4,6-trimethyl-3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)anilino]dodecan-2-yl]oxybenzenesulfinate
• SMILES: CCCCCCCCCCC(Oc1ccc(S(=O)Oc2ccc(OCc3ccccc3)cc2)cc1)C(=O)Nc1c(C)cc(C)c(-c2nnc3cc(C)[nH]n23)c1C.CCCCCCCCOc1ccc(C)cc1OS(=O)Nc1cc(Cl)cc(-c2nnc3cc(C(C)(C)C)[nH]n23)c1
• InChI: InChI=1S/C45H53N5O5S.C29H38ClN5O3S/c1-6-7-8-9-10-11-12-16-19-40(45(51)46-43-32(3)28-31(2)42(34(43)5)44-48-47-41-29-33(4)49-50(41)44)54-37-24-26-39(27-25-37)56(52)55-38-22-20-36(21-23-38)53-30-35-17-14-13-15-18-35;1-6-7-8-9-10-11-14-37-24-13-12-20(2)15-25(24)38-39(36)34-23-17-21(16-22(30)18-23)28-32-31-27-19-26(29(3,4)5)33-35(27)28/h13-15,17-18,20-29,40,49H,6-12,16,19,30H2,1-5H3,(H,46,51);12-13,15-19,33-34H,6-11,14H2,1-5H3
• InChIKey: MFOMHMYYXKHYKV-UHFFFAOYSA-N
• XLogP: 18.35
• TPSA: 213.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1348.19
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	4
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-3-[3-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;(4-phenylmethoxyphenyl) 4-[1-oxo-1-[2,4,6-trimethyl-3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)anilino]dodecan-2-yl]oxybenzenesulfinate?

The IUPAC name of 6-tert-butyl-3-[3-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;(4-phenylmethoxyphenyl) 4-[1-oxo-1-[2,4,6-trimethyl-3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)anilino]dodecan-2-yl]oxybenzenesulfinate (CID 54241221) is 6-tert-butyl-3-[3-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;(4-phenylmethoxyphenyl) 4-[1-oxo-1-[2,4,6-trimethyl-3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)anilino]dodecan-2-yl]oxybenzenesulfinate.

What is the SMILES notation for 6-tert-butyl-3-[3-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;(4-phenylmethoxyphenyl) 4-[1-oxo-1-[2,4,6-trimethyl-3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)anilino]dodecan-2-yl]oxybenzenesulfinate?

The canonical SMILES for 6-tert-butyl-3-[3-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;(4-phenylmethoxyphenyl) 4-[1-oxo-1-[2,4,6-trimethyl-3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)anilino]dodecan-2-yl]oxybenzenesulfinate is CCCCCCCCCCC(Oc1ccc(S(=O)Oc2ccc(OCc3ccccc3)cc2)cc1)C(=O)Nc1c(C)cc(C)c(-c2nnc3cc(C)[nH]n23)c1C.CCCCCCCCOc1ccc(C)cc1OS(=O)Nc1cc(Cl)cc(-c2nnc3cc(C(C)(C)C)[nH]n23)c1.

What is the InChIKey of 6-tert-butyl-3-[3-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;(4-phenylmethoxyphenyl) 4-[1-oxo-1-[2,4,6-trimethyl-3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)anilino]dodecan-2-yl]oxybenzenesulfinate?

The InChIKey is MFOMHMYYXKHYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N5O5S.C29H38ClN5O3S/c1-6-7-8-9-10-11-12-16-19-40(45(51)46-43-32(3)28-31(2)42(34(43)5)44-48-47-41-29-33(4)49-50(41)44)54-37-24-26-39(27-25-37)56(52)55-38-22-20-36(21-23-38)53-30-35-17-14-13-15-18-35;1-6-7-8-9-10-11-14-37-24-13-12-20(2)15-25(24)38-39(36)34-23-17-21(16-22(30)18-23)28-32-31-27-19-26(29(3,4)5)33-35(27)28/h13-15,17-18,20-29,40,49H,6-12,16,19,30H2,1-5H3,(H,46,51);12-13,15-19,33-34H,6-11,14H2,1-5H3.

What are the key properties of 6-tert-butyl-3-[3-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;(4-phenylmethoxyphenyl) 4-[1-oxo-1-[2,4,6-trimethyl-3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)anilino]dodecan-2-yl]oxybenzenesulfinate?

6-tert-butyl-3-[3-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;(4-phenylmethoxyphenyl) 4-[1-oxo-1-[2,4,6-trimethyl-3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)anilino]dodecan-2-yl]oxybenzenesulfinate has a molecular weight of 1348.19 g/mol, XLogP of 18.35, 33 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-3-[3-chloro-5-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;(4-phenylmethoxyphenyl) 4-[1-oxo-1-[2,4,6-trimethyl-3-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)anilino]dodecan-2-yl]oxybenzenesulfinate is sourced from PubChem (CID 54241221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).