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

C9H6F3N3O2 — CID 59570342

IUPAC4-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-one
SMILESCn1c(-c2cc(C(F)(F)F)ccn2)noc1=O
InChIInChI=1S/C9H6F3N3O2/c1-15-7(14-17-8(15)16)6-4-5(2-3-13-6)9(10,11)12/h2-4H,1H3
InChIKeyGKEWHZKSEWKGBC-UHFFFAOYSA-N
MW245.16 g/mol
LogP1.45
Rot. Bonds1

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

4-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-one (PubChem CID 59570342) has the molecular formula C9H6F3N3O2 and a molecular weight of 245.16 g/mol. Its IUPAC name is 4-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-one
PubChem CID59570342
Molecular FormulaC9H6F3N3O2
Molecular Weight245.16 g/mol
Exact Mass245.04
IUPAC Name4-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-one
SMILESCn1c(-c2cc(C(F)(F)F)ccn2)noc1=O
InChIInChI=1S/C9H6F3N3O2/c1-15-7(14-17-8(15)16)6-4-5(2-3-13-6)9(10,11)12/h2-4H,1H3
InChIKeyGKEWHZKSEWKGBC-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-one 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 4-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-one (CID 59570342) is 4-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-one is Cn1c(-c2cc(C(F)(F)F)ccn2)noc1=O.
What is the InChIKey of 4-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-one?
The InChIKey is GKEWHZKSEWKGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2/c1-15-7(14-17-8(15)16)6-4-5(2-3-13-6)9(10,11)12/h2-4H,1H3.
What are the key properties of 4-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-one?
4-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-one has a molecular weight of 245.16 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 59570342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).