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

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Related Compounds

4-(2-fluorophenyl)-3-(3-pyridinyl)-1,2,4-oxadiazol-5(4H)-one
CID 2727255
1,2,4-Oxadiazol-5(2H)-one, 3-(4-pyridinyl)-
CID 135483817
1,2,4-Oxadiazol-5(4H)-one, 3-[4-(trifluoromethyl)-3-pyridyl]-4-(2,4-dimethylphenyl)-]
CID 576457
1,2,4-Oxadiazol-5(4H)-one, 3-(2,6-difluorophenyl)-4-(3-pyridyl)-
CID 615858
1,2,4-Oxadiazol-5(4H)-one, 4-(3-trifluorophenyl)-3-(3-pyridyl)-
CID 621926
2-Methyl-3-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]pyridine
CID 44376604
3-Pyridin-3-yl-4-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-one
CID 2727256
5-(Trifluoromethyl)picolinimidamide
CID 2745927
(1E,3E)-2-methyl-1-[6-(trifluoromethyl)pyridin-3-yl]pent-1-en-3-one oxime
CID 46889928
4-[(4,4-Difluorocyclohexyl)methyl]-3-[(2-methylpyridin-3-yl)methyl]-1,2,4-oxadiazol-5-one
CID 135371017
6-Trifluoromethyl-pyridine-3-amidoxime
CID 2777759
5-(Trifluoromethyl)pyridin-2-ylamidoxime
CID 2779327

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).