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

C21H21FN4OS — CID 136940976

IUPAC6-(4-fluorophenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C21H21FN4OS/c1-2-3-6-13-28-21-24-20(27)18-16-7-4-5-8-17(16)23-19(26(18)25-21)14-9-11-15(22)12-10-14/h4-5,7-12,19H,2-3,6,13H2,1H3,(H,24,25,27)
InChIKeyFCCDPEMYDOIEEC-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.89
Rot. Bonds5

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

6-(4-fluorophenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940976) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940976
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name6-(4-fluorophenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C21H21FN4OS/c1-2-3-6-13-28-21-24-20(27)18-16-7-4-5-8-17(16)23-19(26(18)25-21)14-9-11-15(22)12-10-14/h4-5,7-12,19H,2-3,6,13H2,1H3,(H,24,25,27)
InChIKeyFCCDPEMYDOIEEC-UHFFFAOYSA-N
XLogP2.89
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(4-fluorophenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940976) is 6-(4-fluorophenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(4-fluorophenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(4-fluorophenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCSC1=NN2C(=c3ccccc3=NC2c2ccc(F)cc2)C(=O)N1.
What is the InChIKey of 6-(4-fluorophenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is FCCDPEMYDOIEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-2-3-6-13-28-21-24-20(27)18-16-7-4-5-8-17(16)23-19(26(18)25-21)14-9-11-15(22)12-10-14/h4-5,7-12,19H,2-3,6,13H2,1H3,(H,24,25,27).
What are the key properties of 6-(4-fluorophenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(4-fluorophenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 396.49 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).