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

C37H42BrF6N9O3 — CID 159873782

IUPAC3-bromo-5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole
SMILESCc1ccc(Oc2nc(Br)nn2C(C)C)cc1C(F)(F)F.Cc1nnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3ccc(C)c(C(F)(F)F)c3)n(C(C)C)n2)o1
InChIInChI=1S/C24H29F3N6O2.C13H13BrF3N3O/c1-13(2)33-22(35-18-8-5-14(3)20(9-18)24(25,26)27)28-21(31-33)10-19-16-6-7-17(19)12-32(11-16)23-30-29-15(4)34-23;1-7(2)20-12(18-11(14)19-20)21-9-5-4-8(3)10(6-9)13(15,16)17/h5,8-9,13,16-17,19H,6-7,10-12H2,1-4H3;4-7H,1-3H3/t16-,17+,19?;
InChIKeyNSQJLTXRLXNTBA-SLNDRTLMSA-N
MW854.69 g/mol
LogP10.12
Rot. Bonds9

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

3-bromo-5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole (PubChem CID 159873782) has the molecular formula C37H42BrF6N9O3 and a molecular weight of 854.69 g/mol. Its IUPAC name is 3-bromo-5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name3-bromo-5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole
PubChem CID159873782
Molecular FormulaC37H42BrF6N9O3
Molecular Weight854.69 g/mol
Exact Mass853.25
IUPAC Name3-bromo-5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole
SMILESCc1ccc(Oc2nc(Br)nn2C(C)C)cc1C(F)(F)F.Cc1nnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3ccc(C)c(C(F)(F)F)c3)n(C(C)C)n2)o1
InChIInChI=1S/C24H29F3N6O2.C13H13BrF3N3O/c1-13(2)33-22(35-18-8-5-14(3)20(9-18)24(25,26)27)28-21(31-33)10-19-16-6-7-17(19)12-32(11-16)23-30-29-15(4)34-23;1-7(2)20-12(18-11(14)19-20)21-9-5-4-8(3)10(6-9)13(15,16)17/h5,8-9,13,16-17,19H,6-7,10-12H2,1-4H3;4-7H,1-3H3/t16-,17+,19?;
InChIKeyNSQJLTXRLXNTBA-SLNDRTLMSA-N
XLogP10.12
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.69
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-bromo-5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 3-bromo-5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole (CID 159873782) is 3-bromo-5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 3-bromo-5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 3-bromo-5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole is Cc1ccc(Oc2nc(Br)nn2C(C)C)cc1C(F)(F)F.Cc1nnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3ccc(C)c(C(F)(F)F)c3)n(C(C)C)n2)o1.
What is the InChIKey of 3-bromo-5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole?
The InChIKey is NSQJLTXRLXNTBA-SLNDRTLMSA-N. The full InChI is InChI=1S/C24H29F3N6O2.C13H13BrF3N3O/c1-13(2)33-22(35-18-8-5-14(3)20(9-18)24(25,26)27)28-21(31-33)10-19-16-6-7-17(19)12-32(11-16)23-30-29-15(4)34-23;1-7(2)20-12(18-11(14)19-20)21-9-5-4-8(3)10(6-9)13(15,16)17/h5,8-9,13,16-17,19H,6-7,10-12H2,1-4H3;4-7H,1-3H3/t16-,17+,19?;.
What are the key properties of 3-bromo-5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole?
3-bromo-5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole has a molecular weight of 854.69 g/mol, XLogP of 10.12, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[5-[4-methyl-3-(trifluoromethyl)phenoxy]-1-propan-2-yl-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 159873782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).