4-(pyridin-2-ylsulfanylmethyl)-2H-phthalazin-1-one

C14H11N3OS — CID 2822810

IUPAC4-(pyridin-2-ylsulfanylmethyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CSc2ccccn2)c2ccccc12
InChIInChI=1S/C14H11N3OS/c18-14-11-6-2-1-5-10(11)12(16-17-14)9-19-13-7-3-4-8-15-13/h1-8H,9H2,(H,17,18)
InChIKeyGPVKPXPDLKMBKX-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.61
Rot. Bonds3

About 4-(pyridin-2-ylsulfanylmethyl)-2H-phthalazin-1-one

4-(pyridin-2-ylsulfanylmethyl)-2H-phthalazin-1-one (PubChem CID 2822810) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 4-(pyridin-2-ylsulfanylmethyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(pyridin-2-ylsulfanylmethyl)-2H-phthalazin-1-one
PubChem CID2822810
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name4-(pyridin-2-ylsulfanylmethyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CSc2ccccn2)c2ccccc12
InChIInChI=1S/C14H11N3OS/c18-14-11-6-2-1-5-10(11)12(16-17-14)9-19-13-7-3-4-8-15-13/h1-8H,9H2,(H,17,18)
InChIKeyGPVKPXPDLKMBKX-UHFFFAOYSA-N
XLogP2.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-ylsulfanylmethyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(pyridin-2-ylsulfanylmethyl)-2H-phthalazin-1-one (CID 2822810) is 4-(pyridin-2-ylsulfanylmethyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(pyridin-2-ylsulfanylmethyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(pyridin-2-ylsulfanylmethyl)-2H-phthalazin-1-one is O=c1[nH]nc(CSc2ccccn2)c2ccccc12.
What is the InChIKey of 4-(pyridin-2-ylsulfanylmethyl)-2H-phthalazin-1-one?
The InChIKey is GPVKPXPDLKMBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c18-14-11-6-2-1-5-10(11)12(16-17-14)9-19-13-7-3-4-8-15-13/h1-8H,9H2,(H,17,18).
What are the key properties of 4-(pyridin-2-ylsulfanylmethyl)-2H-phthalazin-1-one?
4-(pyridin-2-ylsulfanylmethyl)-2H-phthalazin-1-one has a molecular weight of 269.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-ylsulfanylmethyl)-2H-phthalazin-1-one is sourced from PubChem (CID 2822810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).