1-(3-bromo-2-fluoro-5-methylphenyl)-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine

C44H47BrF6N12O2 — CID 160860770

About 1-(3-bromo-2-fluoro-5-methylphenyl)-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine

1-(3-bromo-2-fluoro-5-methylphenyl)-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine (PubChem CID 160860770) has the molecular formula C44H47BrF6N12O2 and a molecular weight of 969.83 g/mol. Its IUPAC name is 1-(3-bromo-2-fluoro-5-methylphenyl)-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 1-(3-bromo-2-fluoro-5-methylphenyl)-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
• PubChem CID: 160860770
• Molecular Formula: C44H47BrF6N12O2
• Molecular Weight: 969.83 g/mol
• Exact Mass: 968.30
• IUPAC Name: 1-(3-bromo-2-fluoro-5-methylphenyl)-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
• SMILES: Cc1cc(Br)c(F)c(N2CCN(C3COC3)CC2)c1.Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c(F)c(N2CCN(C3COC3)CC2)c1.Nc1ncn(-c2cc(F)cc(F)c2)n1
• InChI: InChI=1S/C22H23F3N6O.C14H18BrFN2O.C8H6F2N4/c1-14-6-19(27-22-26-13-31(28-22)17-9-15(23)8-16(24)10-17)21(25)20(7-14)30-4-2-29(3-5-30)18-11-32-12-18;1-10-6-12(15)14(16)13(7-10)18-4-2-17(3-5-18)11-8-19-9-11;9-5-1-6(10)3-7(2-5)14-4-12-8(11)13-14/h6-10,13,18H,2-5,11-12H2,1H3,(H,27,28);6-7,11H,2-5,8-9H2,1H3;1-4H,(H2,11,13)
• InChIKey: SKLKKDLQLMDYMM-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 130.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.83
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluoro-5-methylphenyl)-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?

The IUPAC name of 1-(3-bromo-2-fluoro-5-methylphenyl)-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine (CID 160860770) is 1-(3-bromo-2-fluoro-5-methylphenyl)-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine.

What is the SMILES notation for 1-(3-bromo-2-fluoro-5-methylphenyl)-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?

The canonical SMILES for 1-(3-bromo-2-fluoro-5-methylphenyl)-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine is Cc1cc(Br)c(F)c(N2CCN(C3COC3)CC2)c1.Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)c(F)c(N2CCN(C3COC3)CC2)c1.Nc1ncn(-c2cc(F)cc(F)c2)n1.

What is the InChIKey of 1-(3-bromo-2-fluoro-5-methylphenyl)-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?

The InChIKey is SKLKKDLQLMDYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O.C14H18BrFN2O.C8H6F2N4/c1-14-6-19(27-22-26-13-31(28-22)17-9-15(23)8-16(24)10-17)21(25)20(7-14)30-4-2-29(3-5-30)18-11-32-12-18;1-10-6-12(15)14(16)13(7-10)18-4-2-17(3-5-18)11-8-19-9-11;9-5-1-6(10)3-7(2-5)14-4-12-8(11)13-14/h6-10,13,18H,2-5,11-12H2,1H3,(H,27,28);6-7,11H,2-5,8-9H2,1H3;1-4H,(H2,11,13).

What are the key properties of 1-(3-bromo-2-fluoro-5-methylphenyl)-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?

1-(3-bromo-2-fluoro-5-methylphenyl)-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine has a molecular weight of 969.83 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromo-2-fluoro-5-methylphenyl)-4-(oxetan-3-yl)piperazine;1-(3,5-difluorophenyl)-N-[2-fluoro-5-methyl-3-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 160860770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).