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

C21H19BrN4O3S — CID 136940305

IUPAC6-(3-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2cc(Br)c(OC)c(OC)c2)C(=O)N1
InChIInChI=1S/C21H19BrN4O3S/c1-4-9-30-21-24-20(27)17-13-7-5-6-8-15(13)23-19(26(17)25-21)12-10-14(22)18(29-3)16(11-12)28-2/h4-8,10-11,19H,1,9H2,2-3H3,(H,24,25,27)
InChIKeyUHTACTXUVXVAPS-UHFFFAOYSA-N
MW487.38 g/mol
LogP2.53
Rot. Bonds5

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

6-(3-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940305) has the molecular formula C21H19BrN4O3S and a molecular weight of 487.38 g/mol. Its IUPAC name is 6-(3-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(3-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940305
Molecular FormulaC21H19BrN4O3S
Molecular Weight487.38 g/mol
Exact Mass486.04
IUPAC Name6-(3-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2cc(Br)c(OC)c(OC)c2)C(=O)N1
InChIInChI=1S/C21H19BrN4O3S/c1-4-9-30-21-24-20(27)17-13-7-5-6-8-15(13)23-19(26(17)25-21)12-10-14(22)18(29-3)16(11-12)28-2/h4-8,10-11,19H,1,9H2,2-3H3,(H,24,25,27)
InChIKeyUHTACTXUVXVAPS-UHFFFAOYSA-N
XLogP2.53
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(3-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940305) is 6-(3-bromo-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 6-(3-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(3-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3ccccc3=NC2c2cc(Br)c(OC)c(OC)c2)C(=O)N1.
What is the InChIKey of 6-(3-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is UHTACTXUVXVAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3S/c1-4-9-30-21-24-20(27)17-13-7-5-6-8-15(13)23-19(26(17)25-21)12-10-14(22)18(29-3)16(11-12)28-2/h4-8,10-11,19H,1,9H2,2-3H3,(H,24,25,27).
What are the key properties of 6-(3-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(3-bromo-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 487.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-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 136940305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).