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

C19H16FN5OS — CID 3159807

IUPAC2-[[4-[1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
SMILESCC(c1ccc(F)cc1)n1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S
InChIInChI=1S/C19H16FN5OS/c1-12(13-6-8-15(20)9-7-13)25-17(22-23-19(25)27)11-24-18(26)16-5-3-2-4-14(16)10-21-24/h2-10,12H,11H2,1H3,(H,23,27)
InChIKeyXRGHFNQZXUYDDB-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.45
Rot. Bonds4

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

2-[[4-[1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one (PubChem CID 3159807) has the molecular formula C19H16FN5OS and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-[[4-[1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[[4-[1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
PubChem CID3159807
Molecular FormulaC19H16FN5OS
Molecular Weight381.44 g/mol
Exact Mass381.11
IUPAC Name2-[[4-[1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one
SMILESCC(c1ccc(F)cc1)n1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S
InChIInChI=1S/C19H16FN5OS/c1-12(13-6-8-15(20)9-7-13)25-17(22-23-19(25)27)11-24-18(26)16-5-3-2-4-14(16)10-21-24/h2-10,12H,11H2,1H3,(H,23,27)
InChIKeyXRGHFNQZXUYDDB-UHFFFAOYSA-N
XLogP3.45
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.45
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-[[4-[1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
The IUPAC name of 2-[[4-[1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one (CID 3159807) is 2-[[4-[1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[4-[1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
The canonical SMILES for 2-[[4-[1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one is CC(c1ccc(F)cc1)n1c(Cn2ncc3ccccc3c2=O)n[nH]c1=S.
What is the InChIKey of 2-[[4-[1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
The InChIKey is XRGHFNQZXUYDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5OS/c1-12(13-6-8-15(20)9-7-13)25-17(22-23-19(25)27)11-24-18(26)16-5-3-2-4-14(16)10-21-24/h2-10,12H,11H2,1H3,(H,23,27).
What are the key properties of 2-[[4-[1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one?
2-[[4-[1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one has a molecular weight of 381.44 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(4-fluorophenyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]phthalazin-1-one is sourced from PubChem (CID 3159807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).