10-bromo-6-(3-iodo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H18BrIN4O3S — CID 136940195

About 10-bromo-6-(3-iodo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

10-bromo-6-(3-iodo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940195) has the molecular formula C21H18BrIN4O3S and a molecular weight of 613.27 g/mol. Its IUPAC name is 10-bromo-6-(3-iodo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

• Compound Name: 10-bromo-6-(3-iodo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• PubChem CID: 136940195
• Molecular Formula: C21H18BrIN4O3S
• Molecular Weight: 613.27 g/mol
• Exact Mass: 611.93
• IUPAC Name: 10-bromo-6-(3-iodo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
• SMILES: C=CCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cc(I)c(OC)c(OC)c2)C(=O)N1
• InChI: InChI=1S/C21H18BrIN4O3S/c1-4-7-31-21-25-20(28)17-13-10-12(22)5-6-15(13)24-19(27(17)26-21)11-8-14(23)18(30-3)16(9-11)29-2/h4-6,8-10,19H,1,7H2,2-3H3,(H,25,26,28)
• InChIKey: UNYOTLLBKLQEEZ-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.27
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-bromo-6-(3-iodo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The IUPAC name of 10-bromo-6-(3-iodo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940195) is 10-bromo-6-(3-iodo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

What is the SMILES notation for 10-bromo-6-(3-iodo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The canonical SMILES for 10-bromo-6-(3-iodo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cc(I)c(OC)c(OC)c2)C(=O)N1.

What is the InChIKey of 10-bromo-6-(3-iodo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

The InChIKey is UNYOTLLBKLQEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrIN4O3S/c1-4-7-31-21-25-20(28)17-13-10-12(22)5-6-15(13)24-19(27(17)26-21)11-8-14(23)18(30-3)16(9-11)29-2/h4-6,8-10,19H,1,7H2,2-3H3,(H,25,26,28).

What are the key properties of 10-bromo-6-(3-iodo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?

10-bromo-6-(3-iodo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 613.27 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-bromo-6-(3-iodo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).