6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C22H22ClFN4OS — CID 136939062

IUPAC6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2c2c(F)cccc2Cl)C(=O)N1
InChIInChI=1S/C22H22ClFN4OS/c1-2-3-4-7-13-30-22-26-21(29)19-14-9-5-6-12-17(14)25-20(28(19)27-22)18-15(23)10-8-11-16(18)24/h5-6,8-12,20H,2-4,7,13H2,1H3,(H,26,27,29)
InChIKeyCXPYLMYRDCVOSV-UHFFFAOYSA-N
MW444.96 g/mol
LogP3.94
Rot. Bonds6

About 6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939062) has the molecular formula C22H22ClFN4OS and a molecular weight of 444.96 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939062
Molecular FormulaC22H22ClFN4OS
Molecular Weight444.96 g/mol
Exact Mass444.12
IUPAC Name6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2c2c(F)cccc2Cl)C(=O)N1
InChIInChI=1S/C22H22ClFN4OS/c1-2-3-4-7-13-30-22-26-21(29)19-14-9-5-6-12-17(14)25-20(28(19)27-22)18-15(23)10-8-11-16(18)24/h5-6,8-12,20H,2-4,7,13H2,1H3,(H,26,27,29)
InChIKeyCXPYLMYRDCVOSV-UHFFFAOYSA-N
XLogP3.94
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-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 6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939062) is 6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCSC1=NN2C(=c3ccccc3=NC2c2c(F)cccc2Cl)C(=O)N1.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is CXPYLMYRDCVOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4OS/c1-2-3-4-7-13-30-22-26-21(29)19-14-9-5-6-12-17(14)25-20(28(19)27-22)18-15(23)10-8-11-16(18)24/h5-6,8-12,20H,2-4,7,13H2,1H3,(H,26,27,29).
What are the key properties of 6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 444.96 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).