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

C19H15ClFN5O3S — CID 4902243

IUPAC2-[[4-(3-chloro-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)c(Cl)c3)c(=O)c2c1OC
InChIInChI=1S/C19H15ClFN5O3S/c1-28-14-6-3-10-8-22-25(18(27)16(10)17(14)29-2)9-15-23-24-19(30)26(15)11-4-5-13(21)12(20)7-11/h3-8H,9H2,1-2H3,(H,24,30)
InChIKeyNEDRZLHPRUUSGH-UHFFFAOYSA-N
MW447.88 g/mol
LogP3.50
Rot. Bonds5

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

2-[[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one (PubChem CID 4902243) has the molecular formula C19H15ClFN5O3S and a molecular weight of 447.88 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one
PubChem CID4902243
Molecular FormulaC19H15ClFN5O3S
Molecular Weight447.88 g/mol
Exact Mass447.06
IUPAC Name2-[[4-(3-chloro-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)c(Cl)c3)c(=O)c2c1OC
InChIInChI=1S/C19H15ClFN5O3S/c1-28-14-6-3-10-8-22-25(18(27)16(10)17(14)29-2)9-15-23-24-19(30)26(15)11-4-5-13(21)12(20)7-11/h3-8H,9H2,1-2H3,(H,24,30)
InChIKeyNEDRZLHPRUUSGH-UHFFFAOYSA-N
XLogP3.50
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one?
The IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one (CID 4902243) is 2-[[4-(3-chloro-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-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one?
The canonical SMILES for 2-[[4-(3-chloro-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)c(Cl)c3)c(=O)c2c1OC.
What is the InChIKey of 2-[[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one?
The InChIKey is NEDRZLHPRUUSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O3S/c1-28-14-6-3-10-8-22-25(18(27)16(10)17(14)29-2)9-15-23-24-19(30)26(15)11-4-5-13(21)12(20)7-11/h3-8H,9H2,1-2H3,(H,24,30).
What are the key properties of 2-[[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one?
2-[[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one has a molecular weight of 447.88 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one is sourced from PubChem (CID 4902243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).