3-[bromo(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethanol;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;methyl thiohypofluorite

C75H80BrF21N16O8S — CID 163750402

About 3-[bromo(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethanol;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;methyl thiohypofluorite

3-[bromo(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethanol;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;methyl thiohypofluorite (PubChem CID 163750402) has the molecular formula C75H80BrF21N16O8S and a molecular weight of 1844.50 g/mol. Its IUPAC name is 3-[bromo(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethanol;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;methyl thiohypofluorite.

Molecular Properties

• Compound Name: 3-[bromo(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethanol;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;methyl thiohypofluorite
• PubChem CID: 163750402
• Molecular Formula: C75H80BrF21N16O8S
• Molecular Weight: 1844.50 g/mol
• Exact Mass: 1842.49
• IUPAC Name: 3-[bromo(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethanol;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;methyl thiohypofluorite
• SMILES: C.C.CCO.CCOC(F)(F)c1nnc2cnc(-c3ccc(OC(C)C(F)(F)F)cc3C)cn12.CCOC(F)(F)c1nnc2cnc(-c3ccc(O[C@@H](C)C(F)(F)F)cc3C)cn12.CCOC(F)(F)c1nnc2cnc(-c3ccc(O[C@H](C)C(F)(F)F)cc3C)cn12.CSF.Cc1cc(OC(C)C(F)(F)F)ccc1-c1cn2c(C(F)(F)Br)nnc2cn1
• InChI: InChI=1S/3C18H17F5N4O2.C16H12BrF5N4O.C2H6O.CH3FS.2CH4/c3*1-4-28-18(22,23)16-26-25-15-8-24-14(9-27(15)16)13-6-5-12(7-10(13)2)29-11(3)17(19,20)21;1-8-5-10(27-9(2)16(20,21)22)3-4-11(8)12-7-26-13(6-23-12)24-25-14(26)15(17,18)19;1-2-3;1-3-2;;/h3*5-9,11H,4H2,1-3H3;3-7,9H,1-2H3;3H,2H2,1H3;1H3;2*1H4/t2*11-;;;;;;/m10....../s1
• InChIKey: LPMNQXXABIYUHV-KPCUFKOXSA-N
• XLogP: 20.92
• TPSA: 257.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1844.50
LogP ≤ 5	20.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[bromo(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethanol;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;methyl thiohypofluorite?

The IUPAC name of 3-[bromo(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethanol;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;methyl thiohypofluorite (CID 163750402) is 3-[bromo(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethanol;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;methyl thiohypofluorite.

What is the SMILES notation for 3-[bromo(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethanol;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;methyl thiohypofluorite?

The canonical SMILES for 3-[bromo(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethanol;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;methyl thiohypofluorite is C.C.CCO.CCOC(F)(F)c1nnc2cnc(-c3ccc(OC(C)C(F)(F)F)cc3C)cn12.CCOC(F)(F)c1nnc2cnc(-c3ccc(O[C@@H](C)C(F)(F)F)cc3C)cn12.CCOC(F)(F)c1nnc2cnc(-c3ccc(O[C@H](C)C(F)(F)F)cc3C)cn12.CSF.Cc1cc(OC(C)C(F)(F)F)ccc1-c1cn2c(C(F)(F)Br)nnc2cn1.

What is the InChIKey of 3-[bromo(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethanol;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;methyl thiohypofluorite?

The InChIKey is LPMNQXXABIYUHV-KPCUFKOXSA-N. The full InChI is InChI=1S/3C18H17F5N4O2.C16H12BrF5N4O.C2H6O.CH3FS.2CH4/c3*1-4-28-18(22,23)16-26-25-15-8-24-14(9-27(15)16)13-6-5-12(7-10(13)2)29-11(3)17(19,20)21;1-8-5-10(27-9(2)16(20,21)22)3-4-11(8)12-7-26-13(6-23-12)24-25-14(26)15(17,18)19;1-2-3;1-3-2;;/h3*5-9,11H,4H2,1-3H3;3-7,9H,1-2H3;3H,2H2,1H3;1H3;2*1H4/t2*11-;;;;;;/m10....../s1.

What are the key properties of 3-[bromo(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethanol;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;methyl thiohypofluorite?

3-[bromo(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethanol;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;methyl thiohypofluorite has a molecular weight of 1844.50 g/mol, XLogP of 20.92, 22 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[bromo(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethanol;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[ethoxy(difluoro)methyl]-6-[2-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[1,2,4]triazolo[4,3-a]pyrazine;methane;methyl thiohypofluorite is sourced from PubChem (CID 163750402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).