(6R)-6-(1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C19H16N4O3S — CID 137235504

About (6R)-6-(1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-6-(1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235504) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is (6R)-6-(1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

• Compound Name: (6R)-6-(1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• PubChem CID: 137235504
• Molecular Formula: C19H16N4O3S
• Molecular Weight: 380.43 g/mol
• Exact Mass: 380.09
• IUPAC Name: (6R)-6-(1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• SMILES: CCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc3c(c2)OCO3)C(=O)N1
• InChI: InChI=1S/C19H16N4O3S/c1-2-27-19-21-18(24)16-12-5-3-4-6-13(12)20-17(23(16)22-19)11-7-8-14-15(9-11)26-10-25-14/h3-9,17H,2,10H2,1H3,(H,21,22,24)/t17-/m1/s1
• InChIKey: BZKDBMFGWMIGFK-QGZVFWFLSA-N
• XLogP: 1.31
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.43
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The IUPAC name of (6R)-6-(1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235504) is (6R)-6-(1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

What is the SMILES notation for (6R)-6-(1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The canonical SMILES for (6R)-6-(1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc3c(c2)OCO3)C(=O)N1.

What is the InChIKey of (6R)-6-(1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The InChIKey is BZKDBMFGWMIGFK-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-2-27-19-21-18(24)16-12-5-3-4-6-13(12)20-17(23(16)22-19)11-7-8-14-15(9-11)26-10-25-14/h3-9,17H,2,10H2,1H3,(H,21,22,24)/t17-/m1/s1.

What are the key properties of (6R)-6-(1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

(6R)-6-(1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 380.43 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).