3-propan-2-yl-5-[4-(trifluoromethyl)pyrimidin-5-yl]-1,2,4-oxadiazole

C10H9F3N4O — CID 22744085

IUPAC3-propan-2-yl-5-[4-(trifluoromethyl)pyrimidin-5-yl]-1,2,4-oxadiazole
SMILESCC(C)c1noc(-c2cncnc2C(F)(F)F)n1
InChIInChI=1S/C10H9F3N4O/c1-5(2)8-16-9(18-17-8)6-3-14-4-15-7(6)10(11,12)13/h3-5H,1-2H3
InChIKeyKHCLBDDCZNJNOF-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.67
Rot. Bonds2

About 3-propan-2-yl-5-[4-(trifluoromethyl)pyrimidin-5-yl]-1,2,4-oxadiazole

3-propan-2-yl-5-[4-(trifluoromethyl)pyrimidin-5-yl]-1,2,4-oxadiazole (PubChem CID 22744085) has the molecular formula C10H9F3N4O and a molecular weight of 258.20 g/mol. Its IUPAC name is 3-propan-2-yl-5-[4-(trifluoromethyl)pyrimidin-5-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-propan-2-yl-5-[4-(trifluoromethyl)pyrimidin-5-yl]-1,2,4-oxadiazole
PubChem CID22744085
Molecular FormulaC10H9F3N4O
Molecular Weight258.20 g/mol
Exact Mass258.07
IUPAC Name3-propan-2-yl-5-[4-(trifluoromethyl)pyrimidin-5-yl]-1,2,4-oxadiazole
SMILESCC(C)c1noc(-c2cncnc2C(F)(F)F)n1
InChIInChI=1S/C10H9F3N4O/c1-5(2)8-16-9(18-17-8)6-3-14-4-15-7(6)10(11,12)13/h3-5H,1-2H3
InChIKeyKHCLBDDCZNJNOF-UHFFFAOYSA-N
XLogP2.67
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-[4-(trifluoromethyl)pyrimidin-5-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-propan-2-yl-5-[4-(trifluoromethyl)pyrimidin-5-yl]-1,2,4-oxadiazole (CID 22744085) is 3-propan-2-yl-5-[4-(trifluoromethyl)pyrimidin-5-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-propan-2-yl-5-[4-(trifluoromethyl)pyrimidin-5-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-propan-2-yl-5-[4-(trifluoromethyl)pyrimidin-5-yl]-1,2,4-oxadiazole is CC(C)c1noc(-c2cncnc2C(F)(F)F)n1.
What is the InChIKey of 3-propan-2-yl-5-[4-(trifluoromethyl)pyrimidin-5-yl]-1,2,4-oxadiazole?
The InChIKey is KHCLBDDCZNJNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O/c1-5(2)8-16-9(18-17-8)6-3-14-4-15-7(6)10(11,12)13/h3-5H,1-2H3.
What are the key properties of 3-propan-2-yl-5-[4-(trifluoromethyl)pyrimidin-5-yl]-1,2,4-oxadiazole?
3-propan-2-yl-5-[4-(trifluoromethyl)pyrimidin-5-yl]-1,2,4-oxadiazole has a molecular weight of 258.20 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-[4-(trifluoromethyl)pyrimidin-5-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 22744085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).