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

C19H16Br2N4O2S — CID 137235900

IUPAC(6R)-6-(3,5-dibromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=N[C@H]2c2cc(Br)c(OC)c(Br)c2)C(=O)N1
InChIInChI=1S/C19H16Br2N4O2S/c1-3-28-19-23-18(26)15-11-6-4-5-7-14(11)22-17(25(15)24-19)10-8-12(20)16(27-2)13(21)9-10/h4-9,17H,3H2,1-2H3,(H,23,24,26)/t17-/m1/s1
InChIKeyMNARICAVVIEWTB-QGZVFWFLSA-N
MW524.24 g/mol
LogP3.12
Rot. Bonds3

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

(6R)-6-(3,5-dibromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235900) has the molecular formula C19H16Br2N4O2S and a molecular weight of 524.24 g/mol. Its IUPAC name is (6R)-6-(3,5-dibromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-6-(3,5-dibromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137235900
Molecular FormulaC19H16Br2N4O2S
Molecular Weight524.24 g/mol
Exact Mass521.94
IUPAC Name(6R)-6-(3,5-dibromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=N[C@H]2c2cc(Br)c(OC)c(Br)c2)C(=O)N1
InChIInChI=1S/C19H16Br2N4O2S/c1-3-28-19-23-18(26)15-11-6-4-5-7-14(11)22-17(25(15)24-19)10-8-12(20)16(27-2)13(21)9-10/h4-9,17H,3H2,1-2H3,(H,23,24,26)/t17-/m1/s1
InChIKeyMNARICAVVIEWTB-QGZVFWFLSA-N
XLogP3.12
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.24
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(3,5-dibromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-6-(3,5-dibromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235900) is (6R)-6-(3,5-dibromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-6-(3,5-dibromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-6-(3,5-dibromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3ccccc3=N[C@H]2c2cc(Br)c(OC)c(Br)c2)C(=O)N1.
What is the InChIKey of (6R)-6-(3,5-dibromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is MNARICAVVIEWTB-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H16Br2N4O2S/c1-3-28-19-23-18(26)15-11-6-4-5-7-14(11)22-17(25(15)24-19)10-8-12(20)16(27-2)13(21)9-10/h4-9,17H,3H2,1-2H3,(H,23,24,26)/t17-/m1/s1.
What are the key properties of (6R)-6-(3,5-dibromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-6-(3,5-dibromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 524.24 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(3,5-dibromo-4-methoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).