6-[5-(4-fluorophenyl)furan-2-yl]-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C28H21FN4O2S — CID 136939584

About 6-[5-(4-fluorophenyl)furan-2-yl]-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-[5-(4-fluorophenyl)furan-2-yl]-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939584) has the molecular formula C28H21FN4O2S and a molecular weight of 496.57 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)furan-2-yl]-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

• Compound Name: 6-[5-(4-fluorophenyl)furan-2-yl]-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• PubChem CID: 136939584
• Molecular Formula: C28H21FN4O2S
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.14
• IUPAC Name: 6-[5-(4-fluorophenyl)furan-2-yl]-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• SMILES: Cc1ccc(CSC2=NN3C(=c4ccccc4=NC3c3ccc(-c4ccc(F)cc4)o3)C(=O)N2)cc1
• InChI: InChI=1S/C28H21FN4O2S/c1-17-6-8-18(9-7-17)16-36-28-31-27(34)25-21-4-2-3-5-22(21)30-26(33(25)32-28)24-15-14-23(35-24)19-10-12-20(29)13-11-19/h2-15,26H,16H2,1H3,(H,31,32,34)
• InChIKey: QRBTWEMRQSEDQH-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 70.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)furan-2-yl]-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The IUPAC name of 6-[5-(4-fluorophenyl)furan-2-yl]-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939584) is 6-[5-(4-fluorophenyl)furan-2-yl]-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

What is the SMILES notation for 6-[5-(4-fluorophenyl)furan-2-yl]-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The canonical SMILES for 6-[5-(4-fluorophenyl)furan-2-yl]-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is Cc1ccc(CSC2=NN3C(=c4ccccc4=NC3c3ccc(-c4ccc(F)cc4)o3)C(=O)N2)cc1.

What is the InChIKey of 6-[5-(4-fluorophenyl)furan-2-yl]-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The InChIKey is QRBTWEMRQSEDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O2S/c1-17-6-8-18(9-7-17)16-36-28-31-27(34)25-21-4-2-3-5-22(21)30-26(33(25)32-28)24-15-14-23(35-24)19-10-12-20(29)13-11-19/h2-15,26H,16H2,1H3,(H,31,32,34).

What are the key properties of 6-[5-(4-fluorophenyl)furan-2-yl]-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

6-[5-(4-fluorophenyl)furan-2-yl]-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 496.57 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(4-fluorophenyl)furan-2-yl]-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).