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

C17H12BrFN4OS — CID 136939077

IUPAC10-bromo-6-(4-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C17H12BrFN4OS/c1-25-17-21-16(24)14-12-8-10(18)4-7-13(12)20-15(23(14)22-17)9-2-5-11(19)6-3-9/h2-8,15H,1H3,(H,21,22,24)
InChIKeyBJIBWOITWGWNFE-UHFFFAOYSA-N
MW419.28 g/mol
LogP2.09
Rot. Bonds1

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

10-bromo-6-(4-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939077) has the molecular formula C17H12BrFN4OS and a molecular weight of 419.28 g/mol. Its IUPAC name is 10-bromo-6-(4-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-6-(4-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939077
Molecular FormulaC17H12BrFN4OS
Molecular Weight419.28 g/mol
Exact Mass417.99
IUPAC Name10-bromo-6-(4-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C17H12BrFN4OS/c1-25-17-21-16(24)14-12-8-10(18)4-7-13(12)20-15(23(14)22-17)9-2-5-11(19)6-3-9/h2-8,15H,1H3,(H,21,22,24)
InChIKeyBJIBWOITWGWNFE-UHFFFAOYSA-N
XLogP2.09
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-6-(4-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-6-(4-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939077) is 10-bromo-6-(4-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-6-(4-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-6-(4-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CSC1=NN2C(=c3cc(Br)ccc3=NC2c2ccc(F)cc2)C(=O)N1.
What is the InChIKey of 10-bromo-6-(4-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is BJIBWOITWGWNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN4OS/c1-25-17-21-16(24)14-12-8-10(18)4-7-13(12)20-15(23(14)22-17)9-2-5-11(19)6-3-9/h2-8,15H,1H3,(H,21,22,24).
What are the key properties of 10-bromo-6-(4-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-6-(4-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 419.28 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-6-(4-fluorophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).