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

C22H23BrN4O2S — CID 136939860

IUPAC10-bromo-6-(3-methoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cccc(OC)c2)C(=O)N1
InChIInChI=1S/C22H23BrN4O2S/c1-3-4-5-11-30-22-25-21(28)19-17-13-15(23)9-10-18(17)24-20(27(19)26-22)14-7-6-8-16(12-14)29-2/h6-10,12-13,20H,3-5,11H2,1-2H3,(H,25,26,28)
InChIKeyGUWILPUZEFSDMJ-UHFFFAOYSA-N
MW487.42 g/mol
LogP3.52
Rot. Bonds6

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

10-bromo-6-(3-methoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939860) has the molecular formula C22H23BrN4O2S and a molecular weight of 487.42 g/mol. Its IUPAC name is 10-bromo-6-(3-methoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-6-(3-methoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939860
Molecular FormulaC22H23BrN4O2S
Molecular Weight487.42 g/mol
Exact Mass486.07
IUPAC Name10-bromo-6-(3-methoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cccc(OC)c2)C(=O)N1
InChIInChI=1S/C22H23BrN4O2S/c1-3-4-5-11-30-22-25-21(28)19-17-13-15(23)9-10-18(17)24-20(27(19)26-22)14-7-6-8-16(12-14)29-2/h6-10,12-13,20H,3-5,11H2,1-2H3,(H,25,26,28)
InChIKeyGUWILPUZEFSDMJ-UHFFFAOYSA-N
XLogP3.52
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-6-(3-methoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-6-(3-methoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939860) is 10-bromo-6-(3-methoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-6-(3-methoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-6-(3-methoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cccc(OC)c2)C(=O)N1.
What is the InChIKey of 10-bromo-6-(3-methoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is GUWILPUZEFSDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O2S/c1-3-4-5-11-30-22-25-21(28)19-17-13-15(23)9-10-18(17)24-20(27(19)26-22)14-7-6-8-16(12-14)29-2/h6-10,12-13,20H,3-5,11H2,1-2H3,(H,25,26,28).
What are the key properties of 10-bromo-6-(3-methoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-6-(3-methoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 487.42 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-6-(3-methoxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).