(6S)-3-benzylsulfanyl-6-(4-methoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C25H22N4O2S — CID 137237462

About (6S)-3-benzylsulfanyl-6-(4-methoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-3-benzylsulfanyl-6-(4-methoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237462) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is (6S)-3-benzylsulfanyl-6-(4-methoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

• Compound Name: (6S)-3-benzylsulfanyl-6-(4-methoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• PubChem CID: 137237462
• Molecular Formula: C25H22N4O2S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.15
• IUPAC Name: (6S)-3-benzylsulfanyl-6-(4-methoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• SMILES: COc1ccc([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4)=NN32)cc1C
• InChI: InChI=1S/C25H22N4O2S/c1-16-14-18(12-13-21(16)31-2)23-26-20-11-7-6-10-19(20)22-24(30)27-25(28-29(22)23)32-15-17-8-4-3-5-9-17/h3-14,23H,15H2,1-2H3,(H,27,28,30)/t23-/m0/s1
• InChIKey: QFELUZJMUBIJNH-QHCPKHFHSA-N
• XLogP: 3.08
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6S)-3-benzylsulfanyl-6-(4-methoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237462) is (6S)-3-benzylsulfanyl-6-(4-methoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

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

The canonical SMILES for (6S)-3-benzylsulfanyl-6-(4-methoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1ccc([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4)=NN32)cc1C.

What is the InChIKey of (6S)-3-benzylsulfanyl-6-(4-methoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The InChIKey is QFELUZJMUBIJNH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-16-14-18(12-13-21(16)31-2)23-26-20-11-7-6-10-19(20)22-24(30)27-25(28-29(22)23)32-15-17-8-4-3-5-9-17/h3-14,23H,15H2,1-2H3,(H,27,28,30)/t23-/m0/s1.

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

(6S)-3-benzylsulfanyl-6-(4-methoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 442.54 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-benzylsulfanyl-6-(4-methoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).