2-(difluoromethyl)-5-[4-[[4-(1H-indol-7-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole

C20H14F2N6O — CID 162443337

IUPAC2-(difluoromethyl)-5-[4-[[4-(1H-indol-7-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3cc(-c4cccc5cc[nH]c45)nn3)cc2)o1
InChIInChI=1S/C20H14F2N6O/c21-18(22)20-26-25-19(29-20)14-6-4-12(5-7-14)10-28-11-16(24-27-28)15-3-1-2-13-8-9-23-17(13)15/h1-9,11,18,23H,10H2
InChIKeyVVNTYJQFQOHVKL-UHFFFAOYSA-N
MW392.37 g/mol
LogP4.46
Rot. Bonds5

About 2-(difluoromethyl)-5-[4-[[4-(1H-indol-7-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[4-[[4-(1H-indol-7-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 162443337) has the molecular formula C20H14F2N6O and a molecular weight of 392.37 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[4-[[4-(1H-indol-7-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[4-[[4-(1H-indol-7-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
PubChem CID162443337
Molecular FormulaC20H14F2N6O
Molecular Weight392.37 g/mol
Exact Mass392.12
IUPAC Name2-(difluoromethyl)-5-[4-[[4-(1H-indol-7-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3cc(-c4cccc5cc[nH]c45)nn3)cc2)o1
InChIInChI=1S/C20H14F2N6O/c21-18(22)20-26-25-19(29-20)14-6-4-12(5-7-14)10-28-11-16(24-27-28)15-3-1-2-13-8-9-23-17(13)15/h1-9,11,18,23H,10H2
InChIKeyVVNTYJQFQOHVKL-UHFFFAOYSA-N
XLogP4.46
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[4-[[4-(1H-indol-7-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[4-[[4-(1H-indol-7-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole (CID 162443337) is 2-(difluoromethyl)-5-[4-[[4-(1H-indol-7-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[4-[[4-(1H-indol-7-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[4-[[4-(1H-indol-7-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole is FC(F)c1nnc(-c2ccc(Cn3cc(-c4cccc5cc[nH]c45)nn3)cc2)o1.
What is the InChIKey of 2-(difluoromethyl)-5-[4-[[4-(1H-indol-7-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is VVNTYJQFQOHVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N6O/c21-18(22)20-26-25-19(29-20)14-6-4-12(5-7-14)10-28-11-16(24-27-28)15-3-1-2-13-8-9-23-17(13)15/h1-9,11,18,23H,10H2.
What are the key properties of 2-(difluoromethyl)-5-[4-[[4-(1H-indol-7-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[4-[[4-(1H-indol-7-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 392.37 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[4-[[4-(1H-indol-7-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 162443337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).