3-bromo-5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazole;(1R,5S)-8-[[5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane

C37H42BrCl2F2N9O2 — CID 159926878

About 3-bromo-5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazole;(1R,5S)-8-[[5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane

3-bromo-5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazole;(1R,5S)-8-[[5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane (PubChem CID 159926878) has the molecular formula C37H42BrCl2F2N9O2 and a molecular weight of 833.61 g/mol. Its IUPAC name is 3-bromo-5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazole;(1R,5S)-8-[[5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: 3-bromo-5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazole;(1R,5S)-8-[[5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane
• PubChem CID: 159926878
• Molecular Formula: C37H42BrCl2F2N9O2
• Molecular Weight: 833.61 g/mol
• Exact Mass: 831.20
• IUPAC Name: 3-bromo-5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazole;(1R,5S)-8-[[5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane
• SMILES: CC(C)Cn1nc(Br)nc1Oc1cc(F)cc(Cl)c1.Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3cc(F)cc(Cl)c3)n(CC(C)C)n2)ncn1
• InChI: InChI=1S/C25H30ClFN6O.C12H12BrClFN3O/c1-15(2)11-33-25(34-21-8-19(26)7-20(27)9-21)30-23(31-33)10-22-17-4-5-18(22)13-32(12-17)24-6-16(3)28-14-29-24;1-7(2)6-18-12(16-11(13)17-18)19-10-4-8(14)3-9(15)5-10/h6-9,14-15,17-18,22H,4-5,10-13H2,1-3H3;3-5,7H,6H2,1-2H3/t17-,18+,22?
• InChIKey: NZCZVJDPPSHLLU-AXNUJSBVSA-N
• XLogP: 9.60
• TPSA: 108.90 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.61
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazole;(1R,5S)-8-[[5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane?

The IUPAC name of 3-bromo-5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazole;(1R,5S)-8-[[5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane (CID 159926878) is 3-bromo-5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazole;(1R,5S)-8-[[5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane.

What is the SMILES notation for 3-bromo-5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazole;(1R,5S)-8-[[5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane?

The canonical SMILES for 3-bromo-5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazole;(1R,5S)-8-[[5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane is CC(C)Cn1nc(Br)nc1Oc1cc(F)cc(Cl)c1.Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3cc(F)cc(Cl)c3)n(CC(C)C)n2)ncn1.

What is the InChIKey of 3-bromo-5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazole;(1R,5S)-8-[[5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane?

The InChIKey is NZCZVJDPPSHLLU-AXNUJSBVSA-N. The full InChI is InChI=1S/C25H30ClFN6O.C12H12BrClFN3O/c1-15(2)11-33-25(34-21-8-19(26)7-20(27)9-21)30-23(31-33)10-22-17-4-5-18(22)13-32(12-17)24-6-16(3)28-14-29-24;1-7(2)6-18-12(16-11(13)17-18)19-10-4-8(14)3-9(15)5-10/h6-9,14-15,17-18,22H,4-5,10-13H2,1-3H3;3-5,7H,6H2,1-2H3/t17-,18+,22?;.

What are the key properties of 3-bromo-5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazole;(1R,5S)-8-[[5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane?

3-bromo-5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazole;(1R,5S)-8-[[5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane has a molecular weight of 833.61 g/mol, XLogP of 9.60, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazole;(1R,5S)-8-[[5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 159926878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).