2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfonylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[4-(methylsulfanylmethyl)-5-phenylmethoxy-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;trichloroborane

C58H42BCl9F6N12O14S3 — CID 162263692

About 2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfonylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[4-(methylsulfanylmethyl)-5-phenylmethoxy-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;trichloroborane

2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfonylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[4-(methylsulfanylmethyl)-5-phenylmethoxy-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;trichloroborane (PubChem CID 162263692) has the molecular formula C58H42BCl9F6N12O14S3 and a molecular weight of 1671.12 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfonylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[4-(methylsulfanylmethyl)-5-phenylmethoxy-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;trichloroborane.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfonylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[4-(methylsulfanylmethyl)-5-phenylmethoxy-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;trichloroborane
• PubChem CID: 162263692
• Molecular Formula: C58H42BCl9F6N12O14S3
• Molecular Weight: 1671.12 g/mol
• Exact Mass: 1665.93
• IUPAC Name: 2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfonylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[4-(methylsulfanylmethyl)-5-phenylmethoxy-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;trichloroborane
• SMILES: CS(=O)(=O)Cc1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ncc1O.CSCc1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ncc1O.CSCc1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ncc1OCc1ccccc1.ClB(Cl)Cl
• InChI: InChI=1S/C24H18Cl2F2N4O4S.C17H12Cl2F2N4O6S.C17H12Cl2F2N4O4S.BCl3/c1-37-12-14-7-19(29-10-18(14)35-11-13-5-3-2-4-6-13)36-21-16(25)8-15(9-17(21)26)32-24(34)30-23(33)20(31-32)22(27)28;1-32(29,30)6-7-2-12(22-5-11(7)26)31-14-9(18)3-8(4-10(14)19)25-17(28)23-16(27)13(24-25)15(20)21;1-30-6-7-2-12(22-5-11(7)26)29-14-9(18)3-8(4-10(14)19)25-17(28)23-16(27)13(24-25)15(20)21;2-1(3)4/h2-10,22H,11-12H2,1H3,(H,30,33,34);2-5,15,26H,6H2,1H3,(H,23,27,28);2-5,15,26H,6H2,1H3,(H,23,27,28)
• InChIKey: ZZPJFNOSORBZST-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 353.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1671.12
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfonylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[4-(methylsulfanylmethyl)-5-phenylmethoxy-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;trichloroborane?

The IUPAC name of 2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfonylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[4-(methylsulfanylmethyl)-5-phenylmethoxy-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;trichloroborane (CID 162263692) is 2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfonylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[4-(methylsulfanylmethyl)-5-phenylmethoxy-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;trichloroborane.

What is the SMILES notation for 2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfonylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[4-(methylsulfanylmethyl)-5-phenylmethoxy-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;trichloroborane?

The canonical SMILES for 2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfonylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[4-(methylsulfanylmethyl)-5-phenylmethoxy-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;trichloroborane is CS(=O)(=O)Cc1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ncc1O.CSCc1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ncc1O.CSCc1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ncc1OCc1ccccc1.ClB(Cl)Cl.

What is the InChIKey of 2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfonylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[4-(methylsulfanylmethyl)-5-phenylmethoxy-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;trichloroborane?

The InChIKey is ZZPJFNOSORBZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F2N4O4S.C17H12Cl2F2N4O6S.C17H12Cl2F2N4O4S.BCl3/c1-37-12-14-7-19(29-10-18(14)35-11-13-5-3-2-4-6-13)36-21-16(25)8-15(9-17(21)26)32-24(34)30-23(33)20(31-32)22(27)28;1-32(29,30)6-7-2-12(22-5-11(7)26)31-14-9(18)3-8(4-10(14)19)25-17(28)23-16(27)13(24-25)15(20)21;1-30-6-7-2-12(22-5-11(7)26)29-14-9(18)3-8(4-10(14)19)25-17(28)23-16(27)13(24-25)15(20)21;2-1(3)4/h2-10,22H,11-12H2,1H3,(H,30,33,34);2-5,15,26H,6H2,1H3,(H,23,27,28);2-5,15,26H,6H2,1H3,(H,23,27,28);.

What are the key properties of 2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfonylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[4-(methylsulfanylmethyl)-5-phenylmethoxy-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;trichloroborane?

2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfonylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[4-(methylsulfanylmethyl)-5-phenylmethoxy-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;trichloroborane has a molecular weight of 1671.12 g/mol, XLogP of 14.01, 21 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfanylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[5-hydroxy-4-(methylsulfonylmethyl)-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-[[4-(methylsulfanylmethyl)-5-phenylmethoxy-2-pyridinyl]oxy]phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;trichloroborane is sourced from PubChem (CID 162263692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).