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

C18H12F4N6O — CID 162722323

IUPAC2-(difluoromethyl)-5-[3,5-difluoro-4-[[4-(2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESCc1ncccc1-c1cn(Cc2c(F)cc(-c3nnc(C(F)F)o3)cc2F)nn1
InChIInChI=1S/C18H12F4N6O/c1-9-11(3-2-4-23-9)15-8-28(27-24-15)7-12-13(19)5-10(6-14(12)20)17-25-26-18(29-17)16(21)22/h2-6,8,16H,7H2,1H3
InChIKeyTYCXUOOWHBYQMM-UHFFFAOYSA-N
MW404.33 g/mol
LogP3.96
Rot. Bonds5

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

2-(difluoromethyl)-5-[3,5-difluoro-4-[[4-(2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 162722323) has the molecular formula C18H12F4N6O and a molecular weight of 404.33 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[3,5-difluoro-4-[[4-(2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[3,5-difluoro-4-[[4-(2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
PubChem CID162722323
Molecular FormulaC18H12F4N6O
Molecular Weight404.33 g/mol
Exact Mass404.10
IUPAC Name2-(difluoromethyl)-5-[3,5-difluoro-4-[[4-(2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESCc1ncccc1-c1cn(Cc2c(F)cc(-c3nnc(C(F)F)o3)cc2F)nn1
InChIInChI=1S/C18H12F4N6O/c1-9-11(3-2-4-23-9)15-8-28(27-24-15)7-12-13(19)5-10(6-14(12)20)17-25-26-18(29-17)16(21)22/h2-6,8,16H,7H2,1H3
InChIKeyTYCXUOOWHBYQMM-UHFFFAOYSA-N
XLogP3.96
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[3,5-difluoro-4-[[4-(2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[3,5-difluoro-4-[[4-(2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole (CID 162722323) is 2-(difluoromethyl)-5-[3,5-difluoro-4-[[4-(2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[3,5-difluoro-4-[[4-(2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[3,5-difluoro-4-[[4-(2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole is Cc1ncccc1-c1cn(Cc2c(F)cc(-c3nnc(C(F)F)o3)cc2F)nn1.
What is the InChIKey of 2-(difluoromethyl)-5-[3,5-difluoro-4-[[4-(2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is TYCXUOOWHBYQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N6O/c1-9-11(3-2-4-23-9)15-8-28(27-24-15)7-12-13(19)5-10(6-14(12)20)17-25-26-18(29-17)16(21)22/h2-6,8,16H,7H2,1H3.
What are the key properties of 2-(difluoromethyl)-5-[3,5-difluoro-4-[[4-(2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[3,5-difluoro-4-[[4-(2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 404.33 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[3,5-difluoro-4-[[4-(2-methyl-3-pyridinyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 162722323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).