3-(2-ethoxyphenyl)-5-[(4-phenylphthalazin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole

C25H20N4O2S — CID 24597012

IUPAC3-(2-ethoxyphenyl)-5-[(4-phenylphthalazin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCOc1ccccc1-c1noc(CSc2nnc(-c3ccccc3)c3ccccc23)n1
InChIInChI=1S/C25H20N4O2S/c1-2-30-21-15-9-8-14-20(21)24-26-22(31-29-24)16-32-25-19-13-7-6-12-18(19)23(27-28-25)17-10-4-3-5-11-17/h3-15H,2,16H2,1H3
InChIKeyYJLHCVWXILPYOQ-UHFFFAOYSA-N
MW440.53 g/mol
LogP6.04
Rot. Bonds7

About 3-(2-ethoxyphenyl)-5-[(4-phenylphthalazin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole

3-(2-ethoxyphenyl)-5-[(4-phenylphthalazin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 24597012) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-5-[(4-phenylphthalazin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-5-[(4-phenylphthalazin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID24597012
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name3-(2-ethoxyphenyl)-5-[(4-phenylphthalazin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCOc1ccccc1-c1noc(CSc2nnc(-c3ccccc3)c3ccccc23)n1
InChIInChI=1S/C25H20N4O2S/c1-2-30-21-15-9-8-14-20(21)24-26-22(31-29-24)16-32-25-19-13-7-6-12-18(19)23(27-28-25)17-10-4-3-5-11-17/h3-15H,2,16H2,1H3
InChIKeyYJLHCVWXILPYOQ-UHFFFAOYSA-N
XLogP6.04
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-5-[(4-phenylphthalazin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-ethoxyphenyl)-5-[(4-phenylphthalazin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 24597012) is 3-(2-ethoxyphenyl)-5-[(4-phenylphthalazin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-ethoxyphenyl)-5-[(4-phenylphthalazin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-ethoxyphenyl)-5-[(4-phenylphthalazin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole is CCOc1ccccc1-c1noc(CSc2nnc(-c3ccccc3)c3ccccc23)n1.
What is the InChIKey of 3-(2-ethoxyphenyl)-5-[(4-phenylphthalazin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is YJLHCVWXILPYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-2-30-21-15-9-8-14-20(21)24-26-22(31-29-24)16-32-25-19-13-7-6-12-18(19)23(27-28-25)17-10-4-3-5-11-17/h3-15H,2,16H2,1H3.
What are the key properties of 3-(2-ethoxyphenyl)-5-[(4-phenylphthalazin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(2-ethoxyphenyl)-5-[(4-phenylphthalazin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 440.53 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-5-[(4-phenylphthalazin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 24597012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).