3-bromo-5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazole;2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole

C33H36BrCl2F2N9O3 — CID 158809420

About 3-bromo-5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazole;2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole

3-bromo-5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazole;2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 158809420) has the molecular formula C33H36BrCl2F2N9O3 and a molecular weight of 795.52 g/mol. Its IUPAC name is 3-bromo-5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazole;2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 3-bromo-5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazole;2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole
• PubChem CID: 158809420
• Molecular Formula: C33H36BrCl2F2N9O3
• Molecular Weight: 795.52 g/mol
• Exact Mass: 793.15
• IUPAC Name: 3-bromo-5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazole;2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole
• SMILES: CCCn1nc(Br)nc1Oc1ccc(F)c(Cl)c1.CCCn1nc(CC2[C@@H]3CC[C@H]2CN(c2nnc(C)o2)C3)nc1Oc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C22H26ClFN6O2.C11H10BrClFN3O/c1-3-8-30-21(32-16-6-7-19(24)18(23)9-16)25-20(28-30)10-17-14-4-5-15(17)12-29(11-14)22-27-26-13(2)31-22;1-2-5-17-11(15-10(12)16-17)18-7-3-4-9(14)8(13)6-7/h6-7,9,14-15,17H,3-5,8,10-12H2,1-2H3;3-4,6H,2,5H2,1H3/t14-,15+,17?
• InChIKey: IUMIZDNKBKBDAW-QVLMFNNZSA-N
• XLogP: 8.70
• TPSA: 122.04 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.52
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 3-bromo-5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazole;2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole (CID 158809420) is 3-bromo-5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazole;2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole.

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

The canonical SMILES for 3-bromo-5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazole;2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole is CCCn1nc(Br)nc1Oc1ccc(F)c(Cl)c1.CCCn1nc(CC2[C@@H]3CC[C@H]2CN(c2nnc(C)o2)C3)nc1Oc1ccc(F)c(Cl)c1.

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

The InChIKey is IUMIZDNKBKBDAW-QVLMFNNZSA-N. The full InChI is InChI=1S/C22H26ClFN6O2.C11H10BrClFN3O/c1-3-8-30-21(32-16-6-7-19(24)18(23)9-16)25-20(28-30)10-17-14-4-5-15(17)12-29(11-14)22-27-26-13(2)31-22;1-2-5-17-11(15-10(12)16-17)18-7-3-4-9(14)8(13)6-7/h6-7,9,14-15,17H,3-5,8,10-12H2,1-2H3;3-4,6H,2,5H2,1H3/t14-,15+,17?;.

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

3-bromo-5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazole;2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 795.52 g/mol, XLogP of 8.70, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazole;2-[(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-propyl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 158809420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).