3-benzylsulfanyl-6-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C25H22N4O4S — CID 136939385

About 3-benzylsulfanyl-6-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-benzylsulfanyl-6-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939385) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

• Compound Name: 3-benzylsulfanyl-6-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• PubChem CID: 136939385
• Molecular Formula: C25H22N4O4S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.14
• IUPAC Name: 3-benzylsulfanyl-6-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• SMILES: COc1cc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4)=NN32)cc(OC)c1O
• InChI: InChI=1S/C25H22N4O4S/c1-32-19-12-16(13-20(33-2)22(19)30)23-26-18-11-7-6-10-17(18)21-24(31)27-25(28-29(21)23)34-14-15-8-4-3-5-9-15/h3-13,23,30H,14H2,1-2H3,(H,27,28,31)
• InChIKey: UKQVKEWTFIWOIF-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-benzylsulfanyl-6-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939385) is 3-benzylsulfanyl-6-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

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

The canonical SMILES for 3-benzylsulfanyl-6-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1cc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4)=NN32)cc(OC)c1O.

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

The InChIKey is UKQVKEWTFIWOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-32-19-12-16(13-20(33-2)22(19)30)23-26-18-11-7-6-10-17(18)21-24(31)27-25(28-29(21)23)34-14-15-8-4-3-5-9-15/h3-13,23,30H,14H2,1-2H3,(H,27,28,31).

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

3-benzylsulfanyl-6-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 474.54 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzylsulfanyl-6-(4-hydroxy-3,5-dimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).