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

C37H36BrF12N9O5 — CID 159891677

IUPAC3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole
SMILESCC(C)n1nc(Br)nc1Oc1ccc(OC(F)(F)F)c(C(F)(F)F)c1.Cc1nnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3ccc(OC(F)(F)F)c(C(F)(F)F)c3)n(C(C)C)n2)o1
InChIInChI=1S/C24H26F6N6O3.C13H10BrF6N3O2/c1-12(2)36-21(38-16-6-7-19(39-24(28,29)30)18(8-16)23(25,26)27)31-20(34-36)9-17-14-4-5-15(17)11-35(10-14)22-33-32-13(3)37-22;1-6(2)23-11(21-10(14)22-23)24-7-3-4-9(25-13(18,19)20)8(5-7)12(15,16)17/h6-8,12,14-15,17H,4-5,9-11H2,1-3H3;3-6H,1-2H3/t14-,15+,17?;
InChIKeyNUVFSHZAFLVRMC-QVLMFNNZSA-N
MW994.63 g/mol
LogP11.30
Rot. Bonds11

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

3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole (PubChem CID 159891677) has the molecular formula C37H36BrF12N9O5 and a molecular weight of 994.63 g/mol. Its IUPAC name is 3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole
PubChem CID159891677
Molecular FormulaC37H36BrF12N9O5
Molecular Weight994.63 g/mol
Exact Mass993.18
IUPAC Name3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole
SMILESCC(C)n1nc(Br)nc1Oc1ccc(OC(F)(F)F)c(C(F)(F)F)c1.Cc1nnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3ccc(OC(F)(F)F)c(C(F)(F)F)c3)n(C(C)C)n2)o1
InChIInChI=1S/C24H26F6N6O3.C13H10BrF6N3O2/c1-12(2)36-21(38-16-6-7-19(39-24(28,29)30)18(8-16)23(25,26)27)31-20(34-36)9-17-14-4-5-15(17)11-35(10-14)22-33-32-13(3)37-22;1-6(2)23-11(21-10(14)22-23)24-7-3-4-9(25-13(18,19)20)8(5-7)12(15,16)17/h6-8,12,14-15,17H,4-5,9-11H2,1-3H3;3-6H,1-2H3/t14-,15+,17?;
InChIKeyNUVFSHZAFLVRMC-QVLMFNNZSA-N
XLogP11.30
TPSA140.50 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.63
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-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-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-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-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole (CID 159891677) is 3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-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-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-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-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole is CC(C)n1nc(Br)nc1Oc1ccc(OC(F)(F)F)c(C(F)(F)F)c1.Cc1nnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3ccc(OC(F)(F)F)c(C(F)(F)F)c3)n(C(C)C)n2)o1.
What is the InChIKey of 3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole?
The InChIKey is NUVFSHZAFLVRMC-QVLMFNNZSA-N. The full InChI is InChI=1S/C24H26F6N6O3.C13H10BrF6N3O2/c1-12(2)36-21(38-16-6-7-19(39-24(28,29)30)18(8-16)23(25,26)27)31-20(34-36)9-17-14-4-5-15(17)11-35(10-14)22-33-32-13(3)37-22;1-6(2)23-11(21-10(14)22-23)24-7-3-4-9(25-13(18,19)20)8(5-7)12(15,16)17/h6-8,12,14-15,17H,4-5,9-11H2,1-3H3;3-6H,1-2H3/t14-,15+,17?;.
What are the key properties of 3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole?
3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole has a molecular weight of 994.63 g/mol, XLogP of 11.30, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazole;2-methyl-5-[(1S,5R)-8-[[1-propan-2-yl-5-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 159891677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).