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

C18H15BrN4O2S — CID 136940666

IUPAC10-bromo-3-ethylsulfanyl-6-(4-hydroxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccc(O)cc2)C(=O)N1
InChIInChI=1S/C18H15BrN4O2S/c1-2-26-18-21-17(25)15-13-9-11(19)5-8-14(13)20-16(23(15)22-18)10-3-6-12(24)7-4-10/h3-9,16,24H,2H2,1H3,(H,21,22,25)
InChIKeyILLWVAQOZPOOKR-UHFFFAOYSA-N
MW431.32 g/mol
LogP2.05
Rot. Bonds2

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

10-bromo-3-ethylsulfanyl-6-(4-hydroxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940666) has the molecular formula C18H15BrN4O2S and a molecular weight of 431.32 g/mol. Its IUPAC name is 10-bromo-3-ethylsulfanyl-6-(4-hydroxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-3-ethylsulfanyl-6-(4-hydroxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940666
Molecular FormulaC18H15BrN4O2S
Molecular Weight431.32 g/mol
Exact Mass430.01
IUPAC Name10-bromo-3-ethylsulfanyl-6-(4-hydroxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccc(O)cc2)C(=O)N1
InChIInChI=1S/C18H15BrN4O2S/c1-2-26-18-21-17(25)15-13-9-11(19)5-8-14(13)20-16(23(15)22-18)10-3-6-12(24)7-4-10/h3-9,16,24H,2H2,1H3,(H,21,22,25)
InChIKeyILLWVAQOZPOOKR-UHFFFAOYSA-N
XLogP2.05
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-ethylsulfanyl-6-(4-hydroxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-3-ethylsulfanyl-6-(4-hydroxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940666) is 10-bromo-3-ethylsulfanyl-6-(4-hydroxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-3-ethylsulfanyl-6-(4-hydroxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-3-ethylsulfanyl-6-(4-hydroxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccc(O)cc2)C(=O)N1.
What is the InChIKey of 10-bromo-3-ethylsulfanyl-6-(4-hydroxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is ILLWVAQOZPOOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2S/c1-2-26-18-21-17(25)15-13-9-11(19)5-8-14(13)20-16(23(15)22-18)10-3-6-12(24)7-4-10/h3-9,16,24H,2H2,1H3,(H,21,22,25).
What are the key properties of 10-bromo-3-ethylsulfanyl-6-(4-hydroxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-3-ethylsulfanyl-6-(4-hydroxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 431.32 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-ethylsulfanyl-6-(4-hydroxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).