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

C21H17ClF3N5O3S — CID 4905681

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

2-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one (PubChem CID 4905681) has the molecular formula C21H17ClF3N5O3S and a molecular weight of 511.91 g/mol. Its IUPAC name is 2-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one.

Molecular Properties

• Compound Name: 2-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one
• PubChem CID: 4905681
• Molecular Formula: C21H17ClF3N5O3S
• Molecular Weight: 511.91 g/mol
• Exact Mass: 511.07
• IUPAC Name: 2-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one
• SMILES: COc1ccc2cnn(CCc3n[nH]c(=S)n3-c3cc(C(F)(F)F)ccc3Cl)c(=O)c2c1OC
• InChI: InChI=1S/C21H17ClF3N5O3S/c1-32-15-6-3-11-10-26-29(19(31)17(11)18(15)33-2)8-7-16-27-28-20(34)30(16)14-9-12(21(23,24)25)4-5-13(14)22/h3-6,9-10H,7-8H2,1-2H3,(H,28,34)
• InChIKey: FCKVUKKQHDWORA-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 86.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.91
LogP ≤ 5	4.57
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-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one?

The IUPAC name of 2-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one (CID 4905681) is 2-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-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-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one?

The canonical SMILES for 2-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one is COc1ccc2cnn(CCc3n[nH]c(=S)n3-c3cc(C(F)(F)F)ccc3Cl)c(=O)c2c1OC.

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

The InChIKey is FCKVUKKQHDWORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O3S/c1-32-15-6-3-11-10-26-29(19(31)17(11)18(15)33-2)8-7-16-27-28-20(34)30(16)14-9-12(21(23,24)25)4-5-13(14)22/h3-6,9-10H,7-8H2,1-2H3,(H,28,34).

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

2-[2-[4-[2-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one has a molecular weight of 511.91 g/mol, XLogP of 4.57, 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-chloro-5-(trifluoromethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]-7,8-dimethoxyphthalazin-1-one is sourced from PubChem (CID 4905681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).