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

C20H18BrFN4OS — CID 136939607

IUPAC10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cccc(F)c2)C(=O)N1
InChIInChI=1S/C20H18BrFN4OS/c1-2-3-9-28-20-24-19(27)17-15-11-13(21)7-8-16(15)23-18(26(17)25-20)12-5-4-6-14(22)10-12/h4-8,10-11,18H,2-3,9H2,1H3,(H,24,25,27)
InChIKeyLOLBYXYYQKUBEI-UHFFFAOYSA-N
MW461.36 g/mol
LogP3.26
Rot. Bonds4

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

10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939607) has the molecular formula C20H18BrFN4OS and a molecular weight of 461.36 g/mol. Its IUPAC name is 10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939607
Molecular FormulaC20H18BrFN4OS
Molecular Weight461.36 g/mol
Exact Mass460.04
IUPAC Name10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cccc(F)c2)C(=O)N1
InChIInChI=1S/C20H18BrFN4OS/c1-2-3-9-28-20-24-19(27)17-15-11-13(21)7-8-16(15)23-18(26(17)25-20)12-5-4-6-14(22)10-12/h4-8,10-11,18H,2-3,9H2,1H3,(H,24,25,27)
InChIKeyLOLBYXYYQKUBEI-UHFFFAOYSA-N
XLogP3.26
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-3-butylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939607) is 10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cccc(F)c2)C(=O)N1.
What is the InChIKey of 10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is LOLBYXYYQKUBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4OS/c1-2-3-9-28-20-24-19(27)17-15-11-13(21)7-8-16(15)23-18(26(17)25-20)12-5-4-6-14(22)10-12/h4-8,10-11,18H,2-3,9H2,1H3,(H,24,25,27).
What are the key properties of 10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 461.36 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).