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

C19H16FN5O3S — CID 4975294

IUPAC2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one
SMILESCOc1ccc2cnn(Cc3n[nH]c(=S)n3-c3ccc(F)cc3)c(=O)c2c1OC
InChIInChI=1S/C19H16FN5O3S/c1-27-14-8-3-11-9-21-24(18(26)16(11)17(14)28-2)10-15-22-23-19(29)25(15)13-6-4-12(20)5-7-13/h3-9H,10H2,1-2H3,(H,23,29)
InChIKeyIJGPHJCBIUJGEX-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.84
Rot. Bonds5

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

2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one (PubChem CID 4975294) has the molecular formula C19H16FN5O3S and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one
PubChem CID4975294
Molecular FormulaC19H16FN5O3S
Molecular Weight413.43 g/mol
Exact Mass413.10
IUPAC Name2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one
SMILESCOc1ccc2cnn(Cc3n[nH]c(=S)n3-c3ccc(F)cc3)c(=O)c2c1OC
InChIInChI=1S/C19H16FN5O3S/c1-27-14-8-3-11-9-21-24(18(26)16(11)17(14)28-2)10-15-22-23-19(29)25(15)13-6-4-12(20)5-7-13/h3-9H,10H2,1-2H3,(H,23,29)
InChIKeyIJGPHJCBIUJGEX-UHFFFAOYSA-N
XLogP2.84
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.84
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-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one (CID 4975294) is 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one is COc1ccc2cnn(Cc3n[nH]c(=S)n3-c3ccc(F)cc3)c(=O)c2c1OC.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one?
The InChIKey is IJGPHJCBIUJGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O3S/c1-27-14-8-3-11-9-21-24(18(26)16(11)17(14)28-2)10-15-22-23-19(29)25(15)13-6-4-12(20)5-7-13/h3-9H,10H2,1-2H3,(H,23,29).
What are the key properties of 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one?
2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one has a molecular weight of 413.43 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one is sourced from PubChem (CID 4975294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).