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

C21H19BrN4OS — CID 137236782

IUPAC(6R)-10-bromo-6-(4-ethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3cc(Br)ccc3=N[C@H]2c2ccc(CC)cc2)C(=O)N1
InChIInChI=1S/C21H19BrN4OS/c1-3-11-28-21-24-20(27)18-16-12-15(22)9-10-17(16)23-19(26(18)25-21)14-7-5-13(4-2)6-8-14/h3,5-10,12,19H,1,4,11H2,2H3,(H,24,25,27)/t19-/m1/s1
InChIKeyFHXLBRUEXQFOKX-LJQANCHMSA-N
MW455.38 g/mol
LogP3.07
Rot. Bonds4

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

(6R)-10-bromo-6-(4-ethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236782) has the molecular formula C21H19BrN4OS and a molecular weight of 455.38 g/mol. Its IUPAC name is (6R)-10-bromo-6-(4-ethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-10-bromo-6-(4-ethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236782
Molecular FormulaC21H19BrN4OS
Molecular Weight455.38 g/mol
Exact Mass454.05
IUPAC Name(6R)-10-bromo-6-(4-ethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3cc(Br)ccc3=N[C@H]2c2ccc(CC)cc2)C(=O)N1
InChIInChI=1S/C21H19BrN4OS/c1-3-11-28-21-24-20(27)18-16-12-15(22)9-10-17(16)23-19(26(18)25-21)14-7-5-13(4-2)6-8-14/h3,5-10,12,19H,1,4,11H2,2H3,(H,24,25,27)/t19-/m1/s1
InChIKeyFHXLBRUEXQFOKX-LJQANCHMSA-N
XLogP3.07
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (6R)-10-bromo-6-(4-ethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-10-bromo-6-(4-ethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236782) is (6R)-10-bromo-6-(4-ethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-10-bromo-6-(4-ethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-10-bromo-6-(4-ethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3cc(Br)ccc3=N[C@H]2c2ccc(CC)cc2)C(=O)N1.
What is the InChIKey of (6R)-10-bromo-6-(4-ethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is FHXLBRUEXQFOKX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19BrN4OS/c1-3-11-28-21-24-20(27)18-16-12-15(22)9-10-17(16)23-19(26(18)25-21)14-7-5-13(4-2)6-8-14/h3,5-10,12,19H,1,4,11H2,2H3,(H,24,25,27)/t19-/m1/s1.
What are the key properties of (6R)-10-bromo-6-(4-ethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-10-bromo-6-(4-ethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 455.38 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-10-bromo-6-(4-ethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).