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

C24H19FN4OS — CID 136939339

IUPAC6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCc1ccc(CSC2=NN3C(=c4ccccc4=NC3c3ccc(F)cc3)C(=O)N2)cc1
InChIInChI=1S/C24H19FN4OS/c1-15-6-8-16(9-7-15)14-31-24-27-23(30)21-19-4-2-3-5-20(19)26-22(29(21)28-24)17-10-12-18(25)13-11-17/h2-13,22H,14H2,1H3,(H,27,28,30)
InChIKeyDSWMLDWVNUQQCP-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.21
Rot. Bonds3

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

6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939339) has the molecular formula C24H19FN4OS and a molecular weight of 430.51 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939339
Molecular FormulaC24H19FN4OS
Molecular Weight430.51 g/mol
Exact Mass430.13
IUPAC Name6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCc1ccc(CSC2=NN3C(=c4ccccc4=NC3c3ccc(F)cc3)C(=O)N2)cc1
InChIInChI=1S/C24H19FN4OS/c1-15-6-8-16(9-7-15)14-31-24-27-23(30)21-19-4-2-3-5-20(19)26-22(29(21)28-24)17-10-12-18(25)13-11-17/h2-13,22H,14H2,1H3,(H,27,28,30)
InChIKeyDSWMLDWVNUQQCP-UHFFFAOYSA-N
XLogP3.21
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939339) is 6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is Cc1ccc(CSC2=NN3C(=c4ccccc4=NC3c3ccc(F)cc3)C(=O)N2)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is DSWMLDWVNUQQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4OS/c1-15-6-8-16(9-7-15)14-31-24-27-23(30)21-19-4-2-3-5-20(19)26-22(29(21)28-24)17-10-12-18(25)13-11-17/h2-13,22H,14H2,1H3,(H,27,28,30).
What are the key properties of 6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 430.51 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).