2-[2-[4-[(1S)-1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one

C20H18FN5OS — CID 7263475

IUPAC2-[2-[4-[(1S)-1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one
SMILESC[C@@H](c1ccc(F)cc1)n1c(CCn2ncc3ccccc3c2=O)n[nH]c1=S
InChIInChI=1S/C20H18FN5OS/c1-13(14-6-8-16(21)9-7-14)26-18(23-24-20(26)28)10-11-25-19(27)17-5-3-2-4-15(17)12-22-25/h2-9,12-13H,10-11H2,1H3,(H,24,28)/t13-/m0/s1
InChIKeyFNYSWUGDFNCACH-ZDUSSCGKSA-N
MW395.46 g/mol
LogP3.64
Rot. Bonds5

About 2-[2-[4-[(1S)-1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one

2-[2-[4-[(1S)-1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one (PubChem CID 7263475) has the molecular formula C20H18FN5OS and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[2-[4-[(1S)-1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[4-[(1S)-1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one
PubChem CID7263475
Molecular FormulaC20H18FN5OS
Molecular Weight395.46 g/mol
Exact Mass395.12
IUPAC Name2-[2-[4-[(1S)-1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one
SMILESC[C@@H](c1ccc(F)cc1)n1c(CCn2ncc3ccccc3c2=O)n[nH]c1=S
InChIInChI=1S/C20H18FN5OS/c1-13(14-6-8-16(21)9-7-14)26-18(23-24-20(26)28)10-11-25-19(27)17-5-3-2-4-15(17)12-22-25/h2-9,12-13H,10-11H2,1H3,(H,24,28)/t13-/m0/s1
InChIKeyFNYSWUGDFNCACH-ZDUSSCGKSA-N
XLogP3.64
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(1S)-1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one?
The IUPAC name of 2-[2-[4-[(1S)-1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one (CID 7263475) is 2-[2-[4-[(1S)-1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-[4-[(1S)-1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one?
The canonical SMILES for 2-[2-[4-[(1S)-1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one is C[C@@H](c1ccc(F)cc1)n1c(CCn2ncc3ccccc3c2=O)n[nH]c1=S.
What is the InChIKey of 2-[2-[4-[(1S)-1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one?
The InChIKey is FNYSWUGDFNCACH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18FN5OS/c1-13(14-6-8-16(21)9-7-14)26-18(23-24-20(26)28)10-11-25-19(27)17-5-3-2-4-15(17)12-22-25/h2-9,12-13H,10-11H2,1H3,(H,24,28)/t13-/m0/s1.
What are the key properties of 2-[2-[4-[(1S)-1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one?
2-[2-[4-[(1S)-1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one has a molecular weight of 395.46 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(1S)-1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one is sourced from PubChem (CID 7263475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).