(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)methyl methanesulfinate;[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;methyl 6-[4-[3-[6-tert-butyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-2,2,5-trimethyl-6-oxohexanoate

C75H100Cl2N14O12S2 — CID 54131045

About (7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)methyl methanesulfinate;[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;methyl 6-[4-[3-[6-tert-butyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-2,2,5-trimethyl-6-oxohexanoate

(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)methyl methanesulfinate;[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;methyl 6-[4-[3-[6-tert-butyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-2,2,5-trimethyl-6-oxohexanoate (PubChem CID 54131045) has the molecular formula C75H100Cl2N14O12S2 and a molecular weight of 1524.75 g/mol. Its IUPAC name is (7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)methyl methanesulfinate;[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;methyl 6-[4-[3-[6-tert-butyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-2,2,5-trimethyl-6-oxohexanoate.

Molecular Properties

• Compound Name: (7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)methyl methanesulfinate;[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;methyl 6-[4-[3-[6-tert-butyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-2,2,5-trimethyl-6-oxohexanoate
• PubChem CID: 54131045
• Molecular Formula: C75H100Cl2N14O12S2
• Molecular Weight: 1524.75 g/mol
• Exact Mass: 1522.65
• IUPAC Name: (7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)methyl methanesulfinate;[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;methyl 6-[4-[3-[6-tert-butyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-2,2,5-trimethyl-6-oxohexanoate
• SMILES: CCCCCCCCCCCCC(Oc1ccc(OS(=O)c2ccc(O)cc2)cc1)C(=O)NC(C)Cc1nc2c(Cl)c(C)[nH]n2n1.COC(=O)C(C)(C)CCC(C)C(=O)Nc1ccc(OCCCc2nc3c(Oc4ccc(C)cc4)c(C(C)(C)C)[nH]n3n2)cc1.Cc1[nH]n2nc(COS(C)=O)nc2c1Cl
• InChI: InChI=1S/C34H46ClN5O5S.C34H45N5O5.C7H9ClN4O2S/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;1-22-11-15-26(16-12-22)44-28-29(33(3,4)5)38-39-30(28)36-27(37-39)10-9-21-43-25-17-13-24(14-18-25)35-31(40)23(2)19-20-34(6,7)32(41)42-8;1-4-6(8)7-9-5(3-14-15(2)13)11-12(7)10-4/h15-22,24,30,38,41H,4-14,23H2,1-3H3,(H,36,42);11-18,23,38H,9-10,19-21H2,1-8H3,(H,35,40);10H,3H2,1-2H3
• InChIKey: MEWAQKJNWOIJCJ-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 322.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1524.75
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)methyl methanesulfinate;[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;methyl 6-[4-[3-[6-tert-butyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-2,2,5-trimethyl-6-oxohexanoate?

The IUPAC name of (7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)methyl methanesulfinate;[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;methyl 6-[4-[3-[6-tert-butyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-2,2,5-trimethyl-6-oxohexanoate (CID 54131045) is (7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)methyl methanesulfinate;[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;methyl 6-[4-[3-[6-tert-butyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-2,2,5-trimethyl-6-oxohexanoate.

What is the SMILES notation for (7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)methyl methanesulfinate;[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;methyl 6-[4-[3-[6-tert-butyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-2,2,5-trimethyl-6-oxohexanoate?

The canonical SMILES for (7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)methyl methanesulfinate;[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;methyl 6-[4-[3-[6-tert-butyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-2,2,5-trimethyl-6-oxohexanoate is CCCCCCCCCCCCC(Oc1ccc(OS(=O)c2ccc(O)cc2)cc1)C(=O)NC(C)Cc1nc2c(Cl)c(C)[nH]n2n1.COC(=O)C(C)(C)CCC(C)C(=O)Nc1ccc(OCCCc2nc3c(Oc4ccc(C)cc4)c(C(C)(C)C)[nH]n3n2)cc1.Cc1[nH]n2nc(COS(C)=O)nc2c1Cl.

What is the InChIKey of (7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)methyl methanesulfinate;[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;methyl 6-[4-[3-[6-tert-butyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-2,2,5-trimethyl-6-oxohexanoate?

The InChIKey is MEWAQKJNWOIJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46ClN5O5S.C34H45N5O5.C7H9ClN4O2S/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;1-22-11-15-26(16-12-22)44-28-29(33(3,4)5)38-39-30(28)36-27(37-39)10-9-21-43-25-17-13-24(14-18-25)35-31(40)23(2)19-20-34(6,7)32(41)42-8;1-4-6(8)7-9-5(3-14-15(2)13)11-12(7)10-4/h15-22,24,30,38,41H,4-14,23H2,1-3H3,(H,36,42);11-18,23,38H,9-10,19-21H2,1-8H3,(H,35,40);10H,3H2,1-2H3.

What are the key properties of (7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)methyl methanesulfinate;[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;methyl 6-[4-[3-[6-tert-butyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-2,2,5-trimethyl-6-oxohexanoate?

(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)methyl methanesulfinate;[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;methyl 6-[4-[3-[6-tert-butyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-2,2,5-trimethyl-6-oxohexanoate has a molecular weight of 1524.75 g/mol, XLogP of 15.48, 36 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)methyl methanesulfinate;[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;methyl 6-[4-[3-[6-tert-butyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-2,2,5-trimethyl-6-oxohexanoate is sourced from PubChem (CID 54131045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).