N-(4-fluorophenyl)-2-phthalazin-1-ylsulfanylacetamide

C16H12FN3OS — CID 5295572

IUPACN-(4-fluorophenyl)-2-phthalazin-1-ylsulfanylacetamide
SMILESO=C(CSc1nncc2ccccc12)Nc1ccc(F)cc1
InChIInChI=1S/C16H12FN3OS/c17-12-5-7-13(8-6-12)19-15(21)10-22-16-14-4-2-1-3-11(14)9-18-20-16/h1-9H,10H2,(H,19,21)
InChIKeyPEORODKFDVXLCM-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.50
Rot. Bonds4

About N-(4-fluorophenyl)-2-phthalazin-1-ylsulfanylacetamide

N-(4-fluorophenyl)-2-phthalazin-1-ylsulfanylacetamide (PubChem CID 5295572) has the molecular formula C16H12FN3OS and a molecular weight of 313.36 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-phthalazin-1-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-phthalazin-1-ylsulfanylacetamide
PubChem CID5295572
Molecular FormulaC16H12FN3OS
Molecular Weight313.36 g/mol
Exact Mass313.07
IUPAC NameN-(4-fluorophenyl)-2-phthalazin-1-ylsulfanylacetamide
SMILESO=C(CSc1nncc2ccccc12)Nc1ccc(F)cc1
InChIInChI=1S/C16H12FN3OS/c17-12-5-7-13(8-6-12)19-15(21)10-22-16-14-4-2-1-3-11(14)9-18-20-16/h1-9H,10H2,(H,19,21)
InChIKeyPEORODKFDVXLCM-UHFFFAOYSA-N
XLogP3.50
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-phthalazin-1-ylsulfanylacetamide?
The IUPAC name of N-(4-fluorophenyl)-2-phthalazin-1-ylsulfanylacetamide (CID 5295572) is N-(4-fluorophenyl)-2-phthalazin-1-ylsulfanylacetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-phthalazin-1-ylsulfanylacetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-phthalazin-1-ylsulfanylacetamide is O=C(CSc1nncc2ccccc12)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-phthalazin-1-ylsulfanylacetamide?
The InChIKey is PEORODKFDVXLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3OS/c17-12-5-7-13(8-6-12)19-15(21)10-22-16-14-4-2-1-3-11(14)9-18-20-16/h1-9H,10H2,(H,19,21).
What are the key properties of N-(4-fluorophenyl)-2-phthalazin-1-ylsulfanylacetamide?
N-(4-fluorophenyl)-2-phthalazin-1-ylsulfanylacetamide has a molecular weight of 313.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-phthalazin-1-ylsulfanylacetamide is sourced from PubChem (CID 5295572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).