10-bromo-6-(2,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C19H17BrN4O3S — CID 136938890

IUPAC10-bromo-6-(2,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc(C2N=c3ccc(Br)cc3=C3C(=O)NC(SC)=NN32)c(OC)c1
InChIInChI=1S/C19H17BrN4O3S/c1-26-11-5-6-12(15(9-11)27-2)17-21-14-7-4-10(20)8-13(14)16-18(25)22-19(28-3)23-24(16)17/h4-9,17H,1-3H3,(H,22,23,25)
InChIKeyQBLQDLSZJOONRD-UHFFFAOYSA-N
MW461.34 g/mol
LogP1.97
Rot. Bonds3

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

10-bromo-6-(2,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938890) has the molecular formula C19H17BrN4O3S and a molecular weight of 461.34 g/mol. Its IUPAC name is 10-bromo-6-(2,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-6-(2,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938890
Molecular FormulaC19H17BrN4O3S
Molecular Weight461.34 g/mol
Exact Mass460.02
IUPAC Name10-bromo-6-(2,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc(C2N=c3ccc(Br)cc3=C3C(=O)NC(SC)=NN32)c(OC)c1
InChIInChI=1S/C19H17BrN4O3S/c1-26-11-5-6-12(15(9-11)27-2)17-21-14-7-4-10(20)8-13(14)16-18(25)22-19(28-3)23-24(16)17/h4-9,17H,1-3H3,(H,22,23,25)
InChIKeyQBLQDLSZJOONRD-UHFFFAOYSA-N
XLogP1.97
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-6-(2,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-6-(2,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938890) is 10-bromo-6-(2,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-6-(2,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-6-(2,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1ccc(C2N=c3ccc(Br)cc3=C3C(=O)NC(SC)=NN32)c(OC)c1.
What is the InChIKey of 10-bromo-6-(2,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is QBLQDLSZJOONRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3S/c1-26-11-5-6-12(15(9-11)27-2)17-21-14-7-4-10(20)8-13(14)16-18(25)22-19(28-3)23-24(16)17/h4-9,17H,1-3H3,(H,22,23,25).
What are the key properties of 10-bromo-6-(2,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-6-(2,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 461.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-6-(2,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).