2-[3,5-dichloro-4-(4-hydroxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-(4-methoxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;tribromoborane

C35H24BBr3Cl4F4N6O12S2 — CID 158747062

IUPAC2-[3,5-dichloro-4-(4-hydroxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-(4-methoxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;tribromoborane
SMILESBrB(Br)Br.COc1ccc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cc1S(C)(=O)=O.CS(=O)(=O)c1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ccc1O
InChIInChI=1S/C18H13Cl2F2N3O6S.C17H11Cl2F2N3O6S.BBr3/c1-30-12-4-3-9(7-13(12)32(2,28)29)31-15-10(19)5-8(6-11(15)20)25-18(27)23-17(26)14(24-25)16(21)22;1-31(28,29)12-6-8(2-3-11(12)25)30-14-9(18)4-7(5-10(14)19)24-17(27)22-16(26)13(23-24)15(20)21;2-1(3)4/h3-7,16H,1-2H3,(H,23,26,27);2-6,15,25H,1H3,(H,22,26,27);
InChIKeyIMZZSCGHNLABPB-UHFFFAOYSA-N
MW1253.07 g/mol
LogP8.59
Rot. Bonds11

About 2-[3,5-dichloro-4-(4-hydroxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-(4-methoxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;tribromoborane

2-[3,5-dichloro-4-(4-hydroxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-(4-methoxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;tribromoborane (PubChem CID 158747062) has the molecular formula C35H24BBr3Cl4F4N6O12S2 and a molecular weight of 1253.07 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(4-hydroxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-(4-methoxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;tribromoborane.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(4-hydroxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-(4-methoxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;tribromoborane
PubChem CID158747062
Molecular FormulaC35H24BBr3Cl4F4N6O12S2
Molecular Weight1253.07 g/mol
Exact Mass1247.72
IUPAC Name2-[3,5-dichloro-4-(4-hydroxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-(4-methoxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;tribromoborane
SMILESBrB(Br)Br.COc1ccc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cc1S(C)(=O)=O.CS(=O)(=O)c1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ccc1O
InChIInChI=1S/C18H13Cl2F2N3O6S.C17H11Cl2F2N3O6S.BBr3/c1-30-12-4-3-9(7-13(12)32(2,28)29)31-15-10(19)5-8(6-11(15)20)25-18(27)23-17(26)14(24-25)16(21)22;1-31(28,29)12-6-8(2-3-11(12)25)30-14-9(18)4-7(5-10(14)19)24-17(27)22-16(26)13(23-24)15(20)21;2-1(3)4/h3-7,16H,1-2H3,(H,23,26,27);2-6,15,25H,1H3,(H,22,26,27);
InChIKeyIMZZSCGHNLABPB-UHFFFAOYSA-N
XLogP8.59
TPSA251.70 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.07
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[3,5-dichloro-4-(4-hydroxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-(4-methoxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;tribromoborane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(4-hydroxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-(4-methoxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;tribromoborane?
The IUPAC name of 2-[3,5-dichloro-4-(4-hydroxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-(4-methoxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;tribromoborane (CID 158747062) is 2-[3,5-dichloro-4-(4-hydroxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-(4-methoxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;tribromoborane.
What is the SMILES notation for 2-[3,5-dichloro-4-(4-hydroxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-(4-methoxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;tribromoborane?
The canonical SMILES for 2-[3,5-dichloro-4-(4-hydroxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-(4-methoxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;tribromoborane is BrB(Br)Br.COc1ccc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)cc1S(C)(=O)=O.CS(=O)(=O)c1cc(Oc2c(Cl)cc(-n3nc(C(F)F)c(=O)[nH]c3=O)cc2Cl)ccc1O.
What is the InChIKey of 2-[3,5-dichloro-4-(4-hydroxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-(4-methoxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;tribromoborane?
The InChIKey is IMZZSCGHNLABPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F2N3O6S.C17H11Cl2F2N3O6S.BBr3/c1-30-12-4-3-9(7-13(12)32(2,28)29)31-15-10(19)5-8(6-11(15)20)25-18(27)23-17(26)14(24-25)16(21)22;1-31(28,29)12-6-8(2-3-11(12)25)30-14-9(18)4-7(5-10(14)19)24-17(27)22-16(26)13(23-24)15(20)21;2-1(3)4/h3-7,16H,1-2H3,(H,23,26,27);2-6,15,25H,1H3,(H,22,26,27);.
What are the key properties of 2-[3,5-dichloro-4-(4-hydroxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-(4-methoxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;tribromoborane?
2-[3,5-dichloro-4-(4-hydroxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-(4-methoxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;tribromoborane has a molecular weight of 1253.07 g/mol, XLogP of 8.59, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-(4-hydroxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;2-[3,5-dichloro-4-(4-methoxy-3-methylsulfonylphenoxy)phenyl]-6-(difluoromethyl)-1,2,4-triazine-3,5-dione;tribromoborane is sourced from PubChem (CID 158747062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).