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

C22H21F3N8O2 — CID 73330940

IUPAC5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCNCC2)c1
InChIInChI=1S/C22H21F3N8O2/c1-14-28-20(21-29-19(31-35-21)16-2-4-17(5-3-16)34-22(23,24)25)30-33(14)13-15-6-7-27-18(12-15)32-10-8-26-9-11-32/h2-7,12,26H,8-11,13H2,1H3
InChIKeyFWXCQXJHTOUYPD-UHFFFAOYSA-N
MW486.46 g/mol
LogP3.06
Rot. Bonds6

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

5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 73330940) has the molecular formula C22H21F3N8O2 and a molecular weight of 486.46 g/mol. Its IUPAC name is 5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID73330940
Molecular FormulaC22H21F3N8O2
Molecular Weight486.46 g/mol
Exact Mass486.17
IUPAC Name5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCNCC2)c1
InChIInChI=1S/C22H21F3N8O2/c1-14-28-20(21-29-19(31-35-21)16-2-4-17(5-3-16)34-22(23,24)25)30-33(14)13-15-6-7-27-18(12-15)32-10-8-26-9-11-32/h2-7,12,26H,8-11,13H2,1H3
InChIKeyFWXCQXJHTOUYPD-UHFFFAOYSA-N
XLogP3.06
TPSA107.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 73330940) is 5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)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-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)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)nn1Cc1ccnc(N2CCNCC2)c1.
What is the InChIKey of 5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is FWXCQXJHTOUYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8O2/c1-14-28-20(21-29-19(31-35-21)16-2-4-17(5-3-16)34-22(23,24)25)30-33(14)13-15-6-7-27-18(12-15)32-10-8-26-9-11-32/h2-7,12,26H,8-11,13H2,1H3.
What are the key properties of 5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 486.46 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 73330940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).