2-[2-[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one

C20H18FN5O3S — CID 4976212

IUPAC2-[2-[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one
SMILESCOc1ccc2cnn(CCc3n[nH]c(=S)n3-c3ccccc3F)c(=O)c2c1OC
InChIInChI=1S/C20H18FN5O3S/c1-28-15-8-7-12-11-22-25(19(27)17(12)18(15)29-2)10-9-16-23-24-20(30)26(16)14-6-4-3-5-13(14)21/h3-8,11H,9-10H2,1-2H3,(H,24,30)
InChIKeyLCAUDXGGBYMKIL-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.04
Rot. Bonds6

About 2-[2-[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one

2-[2-[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one (PubChem CID 4976212) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[2-[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one.

Molecular Properties

Compound Name2-[2-[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one
PubChem CID4976212
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC Name2-[2-[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one
SMILESCOc1ccc2cnn(CCc3n[nH]c(=S)n3-c3ccccc3F)c(=O)c2c1OC
InChIInChI=1S/C20H18FN5O3S/c1-28-15-8-7-12-11-22-25(19(27)17(12)18(15)29-2)10-9-16-23-24-20(30)26(16)14-6-4-3-5-13(14)21/h3-8,11H,9-10H2,1-2H3,(H,24,30)
InChIKeyLCAUDXGGBYMKIL-UHFFFAOYSA-N
XLogP3.04
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one?
The IUPAC name of 2-[2-[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one (CID 4976212) is 2-[2-[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one.
What is the SMILES notation for 2-[2-[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one?
The canonical SMILES for 2-[2-[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one is COc1ccc2cnn(CCc3n[nH]c(=S)n3-c3ccccc3F)c(=O)c2c1OC.
What is the InChIKey of 2-[2-[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one?
The InChIKey is LCAUDXGGBYMKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c1-28-15-8-7-12-11-22-25(19(27)17(12)18(15)29-2)10-9-16-23-24-20(30)26(16)14-6-4-3-5-13(14)21/h3-8,11H,9-10H2,1-2H3,(H,24,30).
What are the key properties of 2-[2-[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one?
2-[2-[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one has a molecular weight of 427.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one is sourced from PubChem (CID 4976212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).