3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-7H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole

C19H18ClFN6O — CID 154978036

IUPAC3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-7H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole
SMILESCC1=CNN2N=CN(Cc3nc(C4CC(F)(c5ccc(Cl)cc5)C4)no3)C=C12
InChIInChI=1S/C19H18ClFN6O/c1-12-8-22-27-16(12)9-26(11-23-27)10-17-24-18(25-28-17)13-6-19(21,7-13)14-2-4-15(20)5-3-14/h2-5,8-9,11,13,22H,6-7,10H2,1H3
InChIKeyOXYVCOLCETZDOQ-UHFFFAOYSA-N
MW400.85 g/mol
LogP3.79
Rot. Bonds4

About 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-7H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole

3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-7H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole (PubChem CID 154978036) has the molecular formula C19H18ClFN6O and a molecular weight of 400.85 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-7H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-7H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole
PubChem CID154978036
Molecular FormulaC19H18ClFN6O
Molecular Weight400.85 g/mol
Exact Mass400.12
IUPAC Name3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-7H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole
SMILESCC1=CNN2N=CN(Cc3nc(C4CC(F)(c5ccc(Cl)cc5)C4)no3)C=C12
InChIInChI=1S/C19H18ClFN6O/c1-12-8-22-27-16(12)9-26(11-23-27)10-17-24-18(25-28-17)13-6-19(21,7-13)14-2-4-15(20)5-3-14/h2-5,8-9,11,13,22H,6-7,10H2,1H3
InChIKeyOXYVCOLCETZDOQ-UHFFFAOYSA-N
XLogP3.79
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-7H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-7H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-7H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole (CID 154978036) is 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-7H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-7H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-7H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole is CC1=CNN2N=CN(Cc3nc(C4CC(F)(c5ccc(Cl)cc5)C4)no3)C=C12.
What is the InChIKey of 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-7H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is OXYVCOLCETZDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O/c1-12-8-22-27-16(12)9-26(11-23-27)10-17-24-18(25-28-17)13-6-19(21,7-13)14-2-4-15(20)5-3-14/h2-5,8-9,11,13,22H,6-7,10H2,1H3.
What are the key properties of 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-7H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole?
3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-7H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 400.85 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-7H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 154978036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).