5-[5-methyl-1-[(1-methylindazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C21H16F3N7O2 — CID 73331370

IUPAC5-[5-methyl-1-[(1-methylindazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc2c1cnn2C
InChIInChI=1S/C21H16F3N7O2/c1-12-26-19(28-31(12)11-14-4-3-5-17-16(14)10-25-30(17)2)20-27-18(29-33-20)13-6-8-15(9-7-13)32-21(22,23)24/h3-10H,11H2,1-2H3
InChIKeyAEJXBSDQPISITK-UHFFFAOYSA-N
MW455.40 g/mol
LogP4.14
Rot. Bonds5

About 5-[5-methyl-1-[(1-methylindazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[5-methyl-1-[(1-methylindazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 73331370) has the molecular formula C21H16F3N7O2 and a molecular weight of 455.40 g/mol. Its IUPAC name is 5-[5-methyl-1-[(1-methylindazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-methyl-1-[(1-methylindazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID73331370
Molecular FormulaC21H16F3N7O2
Molecular Weight455.40 g/mol
Exact Mass455.13
IUPAC Name5-[5-methyl-1-[(1-methylindazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc2c1cnn2C
InChIInChI=1S/C21H16F3N7O2/c1-12-26-19(28-31(12)11-14-4-3-5-17-16(14)10-25-30(17)2)20-27-18(29-33-20)13-6-8-15(9-7-13)32-21(22,23)24/h3-10H,11H2,1-2H3
InChIKeyAEJXBSDQPISITK-UHFFFAOYSA-N
XLogP4.14
TPSA96.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]benzenesulfonamide
CID 73331235
N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylpropan-1-amine
CID 135231676
5-[5-methyl-1-[[3-(3-methylidenepiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 118332745
3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(3-propan-2-yloxyphenyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
CID 159767943
N',N'-dimethyl-N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 171926603
4-[3-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenoxy]-2-methylbutan-2-ol
CID 158174121
5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)sulfonylcyclohexa-1,3-dien-1-yl]methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 162570239
N-[3-[[3-[3-[4-(2-fluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylcyclopropanamine
CID 135231741
3-propyl-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 131702454
3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
CID 118039389
5-[1-(pyridin-2-ylmethyl)indazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 141467434
4-[4-[[3-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]pyrimidin-2-yl]morpholine
CID 118332728

Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-1-[(1-methylindazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[5-methyl-1-[(1-methylindazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 73331370) is 5-[5-methyl-1-[(1-methylindazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-methyl-1-[(1-methylindazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-methyl-1-[(1-methylindazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc2c1cnn2C.
What is the InChIKey of 5-[5-methyl-1-[(1-methylindazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is AEJXBSDQPISITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7O2/c1-12-26-19(28-31(12)11-14-4-3-5-17-16(14)10-25-30(17)2)20-27-18(29-33-20)13-6-8-15(9-7-13)32-21(22,23)24/h3-10H,11H2,1-2H3.
What are the key properties of 5-[5-methyl-1-[(1-methylindazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[5-methyl-1-[(1-methylindazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 455.40 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-1-[(1-methylindazol-4-yl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 73331370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).