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

C19H16BrIN4O3S — CID 136939424

IUPAC10-bromo-3-ethylsulfanyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cc(I)c(O)c(OC)c2)C(=O)N1
InChIInChI=1S/C19H16BrIN4O3S/c1-3-29-19-23-18(27)15-11-8-10(20)4-5-13(11)22-17(25(15)24-19)9-6-12(21)16(26)14(7-9)28-2/h4-8,17,26H,3H2,1-2H3,(H,23,24,27)
InChIKeyALVLMKUQYYLPNT-UHFFFAOYSA-N
MW587.24 g/mol
LogP2.66
Rot. Bonds3

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

10-bromo-3-ethylsulfanyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939424) has the molecular formula C19H16BrIN4O3S and a molecular weight of 587.24 g/mol. Its IUPAC name is 10-bromo-3-ethylsulfanyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-3-ethylsulfanyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939424
Molecular FormulaC19H16BrIN4O3S
Molecular Weight587.24 g/mol
Exact Mass585.92
IUPAC Name10-bromo-3-ethylsulfanyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cc(I)c(O)c(OC)c2)C(=O)N1
InChIInChI=1S/C19H16BrIN4O3S/c1-3-29-19-23-18(27)15-11-8-10(20)4-5-13(11)22-17(25(15)24-19)9-6-12(21)16(26)14(7-9)28-2/h4-8,17,26H,3H2,1-2H3,(H,23,24,27)
InChIKeyALVLMKUQYYLPNT-UHFFFAOYSA-N
XLogP2.66
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.24
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-ethylsulfanyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-3-ethylsulfanyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939424) is 10-bromo-3-ethylsulfanyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-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-hydroxy-3-iodo-5-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-3-ethylsulfanyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cc(I)c(O)c(OC)c2)C(=O)N1.
What is the InChIKey of 10-bromo-3-ethylsulfanyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is ALVLMKUQYYLPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrIN4O3S/c1-3-29-19-23-18(27)15-11-8-10(20)4-5-13(11)22-17(25(15)24-19)9-6-12(21)16(26)14(7-9)28-2/h4-8,17,26H,3H2,1-2H3,(H,23,24,27).
What are the key properties of 10-bromo-3-ethylsulfanyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-3-ethylsulfanyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 587.24 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-ethylsulfanyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).