5-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-one

C9H6F3N3O2 — CID 2727163

IUPAC5-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-one
SMILESCc1nn(-c2ccc(C(F)(F)F)cn2)c(=O)o1
InChIInChI=1S/C9H6F3N3O2/c1-5-14-15(8(16)17-5)7-3-2-6(4-13-7)9(10,11)12/h2-4H,1H3
InChIKeyNJTQOSAWCAAOCI-UHFFFAOYSA-N
MW245.16 g/mol
LogP1.55
Rot. Bonds1

About 5-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-one

5-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-one (PubChem CID 2727163) has the molecular formula C9H6F3N3O2 and a molecular weight of 245.16 g/mol. Its IUPAC name is 5-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-one
PubChem CID2727163
Molecular FormulaC9H6F3N3O2
Molecular Weight245.16 g/mol
Exact Mass245.04
IUPAC Name5-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-one
SMILESCc1nn(-c2ccc(C(F)(F)F)cn2)c(=O)o1
InChIInChI=1S/C9H6F3N3O2/c1-5-14-15(8(16)17-5)7-3-2-6(4-13-7)9(10,11)12/h2-4H,1H3
InChIKeyNJTQOSAWCAAOCI-UHFFFAOYSA-N
XLogP1.55
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-one (CID 2727163) is 5-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-one is Cc1nn(-c2ccc(C(F)(F)F)cn2)c(=O)o1.
What is the InChIKey of 5-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-one?
The InChIKey is NJTQOSAWCAAOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2/c1-5-14-15(8(16)17-5)7-3-2-6(4-13-7)9(10,11)12/h2-4H,1H3.
What are the key properties of 5-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-one?
5-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-one has a molecular weight of 245.16 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 2727163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).