10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C25H20BrF3N4O2S — CID 136939611

IUPAC10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1
InChIInChI=1S/C25H20BrF3N4O2S/c1-2-3-11-36-24-31-23(34)21-17-13-16(26)7-8-18(17)30-22(33(21)32-24)20-10-9-19(35-20)14-5-4-6-15(12-14)25(27,28)29/h4-10,12-13,22H,2-3,11H2,1H3,(H,31,32,34)
InChIKeyHJYCEOWYBHJGQU-UHFFFAOYSA-N
MW577.43 g/mol
LogP5.40
Rot. Bonds5

About 10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939611) has the molecular formula C25H20BrF3N4O2S and a molecular weight of 577.43 g/mol. Its IUPAC name is 10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939611
Molecular FormulaC25H20BrF3N4O2S
Molecular Weight577.43 g/mol
Exact Mass576.04
IUPAC Name10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1
InChIInChI=1S/C25H20BrF3N4O2S/c1-2-3-11-36-24-31-23(34)21-17-13-16(26)7-8-18(17)30-22(33(21)32-24)20-10-9-19(35-20)14-5-4-6-15(12-14)25(27,28)29/h4-10,12-13,22H,2-3,11H2,1H3,(H,31,32,34)
InChIKeyHJYCEOWYBHJGQU-UHFFFAOYSA-N
XLogP5.40
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.43
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939611) is 10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1.
What is the InChIKey of 10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is HJYCEOWYBHJGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrF3N4O2S/c1-2-3-11-36-24-31-23(34)21-17-13-16(26)7-8-18(17)30-22(33(21)32-24)20-10-9-19(35-20)14-5-4-6-15(12-14)25(27,28)29/h4-10,12-13,22H,2-3,11H2,1H3,(H,31,32,34).
What are the key properties of 10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 577.43 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-butylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).