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

C35H42BrCl2N9O3 — CID 161442353

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

3-bromo-5-(3-chloro-2-methylphenoxy)-1-propan-2-yl-1,2,4-triazole;5-[(1S,5R)-8-[[5-(3-chloro-2-methylphenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 161442353) has the molecular formula C35H42BrCl2N9O3 and a molecular weight of 787.59 g/mol. Its IUPAC name is 3-bromo-5-(3-chloro-2-methylphenoxy)-1-propan-2-yl-1,2,4-triazole;5-[(1S,5R)-8-[[5-(3-chloro-2-methylphenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-bromo-5-(3-chloro-2-methylphenoxy)-1-propan-2-yl-1,2,4-triazole;5-[(1S,5R)-8-[[5-(3-chloro-2-methylphenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole
• PubChem CID: 161442353
• Molecular Formula: C35H42BrCl2N9O3
• Molecular Weight: 787.59 g/mol
• Exact Mass: 785.20
• IUPAC Name: 3-bromo-5-(3-chloro-2-methylphenoxy)-1-propan-2-yl-1,2,4-triazole;5-[(1S,5R)-8-[[5-(3-chloro-2-methylphenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole
• SMILES: Cc1c(Cl)cccc1Oc1nc(Br)nn1C(C)C.Cc1noc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3cccc(Cl)c3C)n(C(C)C)n2)n1
• InChI: InChI=1S/C23H29ClN6O2.C12H13BrClN3O/c1-13(2)30-23(31-20-7-5-6-19(24)14(20)3)26-21(27-30)10-18-16-8-9-17(18)12-29(11-16)22-25-15(4)28-32-22;1-7(2)17-12(15-11(13)16-17)18-10-6-4-5-9(14)8(10)3/h5-7,13,16-18H,8-12H2,1-4H3;4-7H,1-3H3/t16-,17+,18?
• InChIKey: VZLFAYHESSDBCV-IESHXZMMSA-N
• XLogP: 9.39
• TPSA: 122.04 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.59
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 3-bromo-5-(3-chloro-2-methylphenoxy)-1-propan-2-yl-1,2,4-triazole;5-[(1S,5R)-8-[[5-(3-chloro-2-methylphenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole (CID 161442353) is 3-bromo-5-(3-chloro-2-methylphenoxy)-1-propan-2-yl-1,2,4-triazole;5-[(1S,5R)-8-[[5-(3-chloro-2-methylphenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole.

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

The canonical SMILES for 3-bromo-5-(3-chloro-2-methylphenoxy)-1-propan-2-yl-1,2,4-triazole;5-[(1S,5R)-8-[[5-(3-chloro-2-methylphenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole is Cc1c(Cl)cccc1Oc1nc(Br)nn1C(C)C.Cc1noc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3cccc(Cl)c3C)n(C(C)C)n2)n1.

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

The InChIKey is VZLFAYHESSDBCV-IESHXZMMSA-N. The full InChI is InChI=1S/C23H29ClN6O2.C12H13BrClN3O/c1-13(2)30-23(31-20-7-5-6-19(24)14(20)3)26-21(27-30)10-18-16-8-9-17(18)12-29(11-16)22-25-15(4)28-32-22;1-7(2)17-12(15-11(13)16-17)18-10-6-4-5-9(14)8(10)3/h5-7,13,16-18H,8-12H2,1-4H3;4-7H,1-3H3/t16-,17+,18?;.

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

3-bromo-5-(3-chloro-2-methylphenoxy)-1-propan-2-yl-1,2,4-triazole;5-[(1S,5R)-8-[[5-(3-chloro-2-methylphenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 787.59 g/mol, XLogP of 9.39, 9 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-2-methylphenoxy)-1-propan-2-yl-1,2,4-triazole;5-[(1S,5R)-8-[[5-(3-chloro-2-methylphenoxy)-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 161442353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).