6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

C17H11F3N4OS — CID 4547360

IUPAC6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCc2nnc(-c3ccccc3)o2)n1
InChIInChI=1S/C17H11F3N4OS/c1-10-7-13(17(18,19)20)12(8-21)16(22-10)26-9-14-23-24-15(25-14)11-5-3-2-4-6-11/h2-7H,9H2,1H3
InChIKeyPABQQEHOTFEDBP-UHFFFAOYSA-N
MW376.36 g/mol
LogP4.62
Rot. Bonds4

About 6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 4547360) has the molecular formula C17H11F3N4OS and a molecular weight of 376.36 g/mol. Its IUPAC name is 6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID4547360
Molecular FormulaC17H11F3N4OS
Molecular Weight376.36 g/mol
Exact Mass376.06
IUPAC Name6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCc2nnc(-c3ccccc3)o2)n1
InChIInChI=1S/C17H11F3N4OS/c1-10-7-13(17(18,19)20)12(8-21)16(22-10)26-9-14-23-24-15(25-14)11-5-3-2-4-6-11/h2-7H,9H2,1H3
InChIKeyPABQQEHOTFEDBP-UHFFFAOYSA-N
XLogP4.62
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 4547360) is 6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)c(C#N)c(SCc2nnc(-c3ccccc3)o2)n1.
What is the InChIKey of 6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is PABQQEHOTFEDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4OS/c1-10-7-13(17(18,19)20)12(8-21)16(22-10)26-9-14-23-24-15(25-14)11-5-3-2-4-6-11/h2-7H,9H2,1H3.
What are the key properties of 6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 376.36 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 4547360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).