10-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C18H14BrClN4O3S — CID 136939124

IUPAC10-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1cc(C2N=c3ccc(Br)cc3=C3C(=O)NC(SC)=NN32)cc(Cl)c1O
InChIInChI=1S/C18H14BrClN4O3S/c1-27-13-6-8(5-11(20)15(13)25)16-21-12-4-3-9(19)7-10(12)14-17(26)22-18(28-2)23-24(14)16/h3-7,16,25H,1-2H3,(H,22,23,26)
InChIKeyYGOHCRSCYNDOFQ-UHFFFAOYSA-N
MW481.76 g/mol
LogP2.32
Rot. Bonds2

About 10-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

10-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939124) has the molecular formula C18H14BrClN4O3S and a molecular weight of 481.76 g/mol. Its IUPAC name is 10-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939124
Molecular FormulaC18H14BrClN4O3S
Molecular Weight481.76 g/mol
Exact Mass479.97
IUPAC Name10-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1cc(C2N=c3ccc(Br)cc3=C3C(=O)NC(SC)=NN32)cc(Cl)c1O
InChIInChI=1S/C18H14BrClN4O3S/c1-27-13-6-8(5-11(20)15(13)25)16-21-12-4-3-9(19)7-10(12)14-17(26)22-18(28-2)23-24(14)16/h3-7,16,25H,1-2H3,(H,22,23,26)
InChIKeyYGOHCRSCYNDOFQ-UHFFFAOYSA-N
XLogP2.32
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.76
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939124) is 10-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1cc(C2N=c3ccc(Br)cc3=C3C(=O)NC(SC)=NN32)cc(Cl)c1O.
What is the InChIKey of 10-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is YGOHCRSCYNDOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN4O3S/c1-27-13-6-8(5-11(20)15(13)25)16-21-12-4-3-9(19)7-10(12)14-17(26)22-18(28-2)23-24(14)16/h3-7,16,25H,1-2H3,(H,22,23,26).
What are the key properties of 10-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 481.76 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).