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

C20H20N4O2S — CID 136940919

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

3-methylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940919) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-methylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

• Compound Name: 3-methylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• PubChem CID: 136940919
• Molecular Formula: C20H20N4O2S
• Molecular Weight: 380.47 g/mol
• Exact Mass: 380.13
• IUPAC Name: 3-methylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• SMILES: CCCOc1ccccc1C1N=c2ccccc2=C2C(=O)NC(SC)=NN21
• InChI: InChI=1S/C20H20N4O2S/c1-3-12-26-16-11-7-5-9-14(16)18-21-15-10-6-4-8-13(15)17-19(25)22-20(27-2)23-24(17)18/h4-11,18H,3,12H2,1-2H3,(H,22,23,25)
• InChIKey: ZDUCYXDAGOTJOE-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.47
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-methylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940919) is 3-methylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

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

The canonical SMILES for 3-methylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCOc1ccccc1C1N=c2ccccc2=C2C(=O)NC(SC)=NN21.

What is the InChIKey of 3-methylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The InChIKey is ZDUCYXDAGOTJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-3-12-26-16-11-7-5-9-14(16)18-21-15-10-6-4-8-13(15)17-19(25)22-20(27-2)23-24(17)18/h4-11,18H,3,12H2,1-2H3,(H,22,23,25).

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

3-methylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 380.47 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).