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

C19H18ClFN6O — CID 154978037

IUPAC3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-4H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole
SMILESCc1cnn2c1CN(Cc1nc(C3CC(F)(c4ccc(Cl)cc4)C3)no1)C=N2
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/h2-5,8,11,13H,6-7,9-10H2,1H3
InChIKeyGPNLLCWODMORHN-UHFFFAOYSA-N
MW400.85 g/mol
LogP3.78
Rot. Bonds4

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

3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-4H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole (PubChem CID 154978037) 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-4H-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-4H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole
PubChem CID154978037
Molecular FormulaC19H18ClFN6O
Molecular Weight400.85 g/mol
Exact Mass400.12
IUPAC Name3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-4H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole
SMILESCc1cnn2c1CN(Cc1nc(C3CC(F)(c4ccc(Cl)cc4)C3)no1)C=N2
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/h2-5,8,11,13H,6-7,9-10H2,1H3
InChIKeyGPNLLCWODMORHN-UHFFFAOYSA-N
XLogP3.78
TPSA72.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 142421897
ethane;3-[[3-[3-fluoro-3-(4-methylphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
CID 142421862
3-[[3-[3-(3-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
CID 142421731
3-[[3-[3-fluoro-3-(4-fluorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-4-oxopyrido[2,3-d]pyrimidine-7-carbonitrile
CID 142422132
3-[[3-[3-(3-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one
CID 142422120
3-[[3-[3-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
CID 142421662
4-chloro-N-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 64981819
3-[[3-(3-hydroxy-3-naphthalen-2-ylcyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpyrido[2,3-d]pyrimidin-4-one
CID 142421634
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3H-isoindol-1-one
CID 142140817
[(E)-[amino-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]methylidene]amino] 2-chloroacetate;5-(chloromethyl)-3-[3-fluoro-3-(3-fluorophenyl)cyclobutyl]-1,2,4-oxadiazole
CID 172934922
3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-(dimethylamino)-5-methylimidazo[5,1-f][1,2,4]triazin-4-one
CID 139486454
5-(chloromethyl)-3-[(3S,5S)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole
CID 176544804

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-4H-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-4H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole (CID 154978037) is 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-4H-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-4H-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-4H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole is Cc1cnn2c1CN(Cc1nc(C3CC(F)(c4ccc(Cl)cc4)C3)no1)C=N2.
What is the InChIKey of 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-4H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is GPNLLCWODMORHN-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/h2-5,8,11,13H,6-7,9-10H2,1H3.
What are the key properties of 3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-4H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole?
3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-5-[(5-methyl-4H-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 3.78, 4 rotatable bonds, 0 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-4H-pyrazolo[5,1-f][1,2,4]triazin-3-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 154978037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).