6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C24H18ClFN4O3S — CID 136939258

About 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939258) has the molecular formula C24H18ClFN4O3S and a molecular weight of 496.95 g/mol. Its IUPAC name is 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

• Compound Name: 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• PubChem CID: 136939258
• Molecular Formula: C24H18ClFN4O3S
• Molecular Weight: 496.95 g/mol
• Exact Mass: 496.08
• IUPAC Name: 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• SMILES: COc1cc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc(Cl)c1O
• InChI: InChI=1S/C24H18ClFN4O3S/c1-33-19-11-14(10-16(25)21(19)31)22-27-18-9-5-3-7-15(18)20-23(32)28-24(29-30(20)22)34-12-13-6-2-4-8-17(13)26/h2-11,22,31H,12H2,1H3,(H,28,29,32)
• InChIKey: QAUIWSHUQYUCAM-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 86.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.95
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939258) is 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

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

The canonical SMILES for 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1cc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc(Cl)c1O.

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

The InChIKey is QAUIWSHUQYUCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O3S/c1-33-19-11-14(10-16(25)21(19)31)22-27-18-9-5-3-7-15(18)20-23(32)28-24(29-30(20)22)34-12-13-6-2-4-8-17(13)26/h2-11,22,31H,12H2,1H3,(H,28,29,32).

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

6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 496.95 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).