6-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one

C18H15ClFN7O2 — CID 142421613

IUPAC6-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one
SMILESCn1nnc2ncn(Cc3nc(C4CC(F)(c5ccc(Cl)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C18H15ClFN7O2/c1-26-14-16(23-25-26)21-9-27(17(14)28)8-13-22-15(24-29-13)10-6-18(20,7-10)11-2-4-12(19)5-3-11/h2-5,9-10H,6-8H2,1H3
InChIKeyPYCVZEBMKNOBEX-UHFFFAOYSA-N
MW415.82 g/mol
LogP2.35
Rot. Bonds4

About 6-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one

6-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 142421613) has the molecular formula C18H15ClFN7O2 and a molecular weight of 415.82 g/mol. Its IUPAC name is 6-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID142421613
Molecular FormulaC18H15ClFN7O2
Molecular Weight415.82 g/mol
Exact Mass415.10
IUPAC Name6-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one
SMILESCn1nnc2ncn(Cc3nc(C4CC(F)(c5ccc(Cl)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C18H15ClFN7O2/c1-26-14-16(23-25-26)21-9-27(17(14)28)8-13-22-15(24-29-13)10-6-18(20,7-10)11-2-4-12(19)5-3-11/h2-5,9-10H,6-8H2,1H3
InChIKeyPYCVZEBMKNOBEX-UHFFFAOYSA-N
XLogP2.35
TPSA104.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.82
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one with MolForge

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Related Compounds

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CID 142422340
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CID 142421619

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one (CID 142421613) is 6-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one is Cn1nnc2ncn(Cc3nc(C4CC(F)(c5ccc(Cl)cc5)C4)no3)c(=O)c21.
What is the InChIKey of 6-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is PYCVZEBMKNOBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN7O2/c1-26-14-16(23-25-26)21-9-27(17(14)28)8-13-22-15(24-29-13)10-6-18(20,7-10)11-2-4-12(19)5-3-11/h2-5,9-10H,6-8H2,1H3.
What are the key properties of 6-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one?
6-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 415.82 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[3-(4-chlorophenyl)-3-fluorocyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 142421613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).