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

C20H15ClF3N5O3S — CID 4904298

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

2-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one (PubChem CID 4904298) has the molecular formula C20H15ClF3N5O3S and a molecular weight of 497.89 g/mol. Its IUPAC name is 2-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one.

Molecular Properties

• Compound Name: 2-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one
• PubChem CID: 4904298
• Molecular Formula: C20H15ClF3N5O3S
• Molecular Weight: 497.89 g/mol
• Exact Mass: 497.05
• IUPAC Name: 2-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one
• SMILES: COc1ccc2cnn(Cc3n[nH]c(=S)n3-c3cc(C(F)(F)F)ccc3Cl)c(=O)c2c1OC
• InChI: InChI=1S/C20H15ClF3N5O3S/c1-31-14-6-3-10-8-25-28(18(30)16(10)17(14)32-2)9-15-26-27-19(33)29(15)13-7-11(20(22,23)24)4-5-12(13)21/h3-8H,9H2,1-2H3,(H,27,33)
• InChIKey: LYCRYDCCIJJSPU-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 86.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.89
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one?

The IUPAC name of 2-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one (CID 4904298) is 2-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one.

What is the SMILES notation for 2-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one?

The canonical SMILES for 2-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one is COc1ccc2cnn(Cc3n[nH]c(=S)n3-c3cc(C(F)(F)F)ccc3Cl)c(=O)c2c1OC.

What is the InChIKey of 2-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one?

The InChIKey is LYCRYDCCIJJSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O3S/c1-31-14-6-3-10-8-25-28(18(30)16(10)17(14)32-2)9-15-26-27-19(33)29(15)13-7-11(20(22,23)24)4-5-12(13)21/h3-8H,9H2,1-2H3,(H,27,33).

What are the key properties of 2-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one?

2-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one has a molecular weight of 497.89 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-7,8-dimethoxyphthalazin-1-one is sourced from PubChem (CID 4904298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).