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

C21H14BrFN4O2S — CID 136939121

IUPAC10-bromo-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccc(-c3ccc(F)cc3)o2)C(=O)N1
InChIInChI=1S/C21H14BrFN4O2S/c1-30-21-25-20(28)18-14-10-12(22)4-7-15(14)24-19(27(18)26-21)17-9-8-16(29-17)11-2-5-13(23)6-3-11/h2-10,19H,1H3,(H,25,26,28)
InChIKeyYIXXYNITJZKPCY-UHFFFAOYSA-N
MW485.34 g/mol
LogP3.35
Rot. Bonds2

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

10-bromo-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939121) has the molecular formula C21H14BrFN4O2S and a molecular weight of 485.34 g/mol. Its IUPAC name is 10-bromo-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939121
Molecular FormulaC21H14BrFN4O2S
Molecular Weight485.34 g/mol
Exact Mass484.00
IUPAC Name10-bromo-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccc(-c3ccc(F)cc3)o2)C(=O)N1
InChIInChI=1S/C21H14BrFN4O2S/c1-30-21-25-20(28)18-14-10-12(22)4-7-15(14)24-19(27(18)26-21)17-9-8-16(29-17)11-2-5-13(23)6-3-11/h2-10,19H,1H3,(H,25,26,28)
InChIKeyYIXXYNITJZKPCY-UHFFFAOYSA-N
XLogP3.35
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939121) is 10-bromo-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccc(-c3ccc(F)cc3)o2)C(=O)N1.
What is the InChIKey of 10-bromo-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is YIXXYNITJZKPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN4O2S/c1-30-21-25-20(28)18-14-10-12(22)4-7-15(14)24-19(27(18)26-21)17-9-8-16(29-17)11-2-5-13(23)6-3-11/h2-10,19H,1H3,(H,25,26,28).
What are the key properties of 10-bromo-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 485.34 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).