5-[1-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethyl]-3-propyl-1,2,4-oxadiazole

C21H19FN4OS — CID 55578079

IUPAC5-[1-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(C(C)Sc2nnc(-c3ccc(F)cc3)c3ccccc23)n1
InChIInChI=1S/C21H19FN4OS/c1-3-6-18-23-20(27-26-18)13(2)28-21-17-8-5-4-7-16(17)19(24-25-21)14-9-11-15(22)12-10-14/h4-5,7-13H,3,6H2,1-2H3
InChIKeyIAPBBKDVVJBJET-UHFFFAOYSA-N
MW394.48 g/mol
LogP5.62
Rot. Bonds6

About 5-[1-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethyl]-3-propyl-1,2,4-oxadiazole

5-[1-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethyl]-3-propyl-1,2,4-oxadiazole (PubChem CID 55578079) has the molecular formula C21H19FN4OS and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-[1-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethyl]-3-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethyl]-3-propyl-1,2,4-oxadiazole
PubChem CID55578079
Molecular FormulaC21H19FN4OS
Molecular Weight394.48 g/mol
Exact Mass394.13
IUPAC Name5-[1-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(C(C)Sc2nnc(-c3ccc(F)cc3)c3ccccc23)n1
InChIInChI=1S/C21H19FN4OS/c1-3-6-18-23-20(27-26-18)13(2)28-21-17-8-5-4-7-16(17)19(24-25-21)14-9-11-15(22)12-10-14/h4-5,7-13H,3,6H2,1-2H3
InChIKeyIAPBBKDVVJBJET-UHFFFAOYSA-N
XLogP5.62
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethyl]-3-propyl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethyl]-3-propyl-1,2,4-oxadiazole (CID 55578079) is 5-[1-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethyl]-3-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethyl]-3-propyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethyl]-3-propyl-1,2,4-oxadiazole is CCCc1noc(C(C)Sc2nnc(-c3ccc(F)cc3)c3ccccc23)n1.
What is the InChIKey of 5-[1-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethyl]-3-propyl-1,2,4-oxadiazole?
The InChIKey is IAPBBKDVVJBJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4OS/c1-3-6-18-23-20(27-26-18)13(2)28-21-17-8-5-4-7-16(17)19(24-25-21)14-9-11-15(22)12-10-14/h4-5,7-13H,3,6H2,1-2H3.
What are the key properties of 5-[1-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethyl]-3-propyl-1,2,4-oxadiazole?
5-[1-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethyl]-3-propyl-1,2,4-oxadiazole has a molecular weight of 394.48 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylethyl]-3-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 55578079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).