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

C18H15BrN4O2S — CID 136938769

IUPAC6-(3-bromo-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc(C2N=c3ccccc3=C3C(=O)NC(SC)=NN32)cc1Br
InChIInChI=1S/C18H15BrN4O2S/c1-25-14-8-7-10(9-12(14)19)16-20-13-6-4-3-5-11(13)15-17(24)21-18(26-2)22-23(15)16/h3-9,16H,1-2H3,(H,21,22,24)
InChIKeyXERSBPCJMDCPTK-UHFFFAOYSA-N
MW431.32 g/mol
LogP1.96
Rot. Bonds2

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

6-(3-bromo-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938769) has the molecular formula C18H15BrN4O2S and a molecular weight of 431.32 g/mol. Its IUPAC name is 6-(3-bromo-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(3-bromo-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938769
Molecular FormulaC18H15BrN4O2S
Molecular Weight431.32 g/mol
Exact Mass430.01
IUPAC Name6-(3-bromo-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc(C2N=c3ccccc3=C3C(=O)NC(SC)=NN32)cc1Br
InChIInChI=1S/C18H15BrN4O2S/c1-25-14-8-7-10(9-12(14)19)16-20-13-6-4-3-5-11(13)15-17(24)21-18(26-2)22-23(15)16/h3-9,16H,1-2H3,(H,21,22,24)
InChIKeyXERSBPCJMDCPTK-UHFFFAOYSA-N
XLogP1.96
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(3-bromo-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938769) is 6-(3-bromo-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(3-bromo-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(3-bromo-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1ccc(C2N=c3ccccc3=C3C(=O)NC(SC)=NN32)cc1Br.
What is the InChIKey of 6-(3-bromo-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is XERSBPCJMDCPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2S/c1-25-14-8-7-10(9-12(14)19)16-20-13-6-4-3-5-11(13)15-17(24)21-18(26-2)22-23(15)16/h3-9,16H,1-2H3,(H,21,22,24).
What are the key properties of 6-(3-bromo-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(3-bromo-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 431.32 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).