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

C22H15F3N4O2S — CID 136939582

IUPAC3-methylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3ccccc3=NC2c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1
InChIInChI=1S/C22H15F3N4O2S/c1-32-21-27-20(30)18-14-7-2-3-8-15(14)26-19(29(18)28-21)17-10-9-16(31-17)12-5-4-6-13(11-12)22(23,24)25/h2-11,19H,1H3,(H,27,28,30)
InChIKeyZSIDRGUTOZCGRQ-UHFFFAOYSA-N
MW456.45 g/mol
LogP3.47
Rot. Bonds2

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

3-methylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939582) has the molecular formula C22H15F3N4O2S and a molecular weight of 456.45 g/mol. Its IUPAC name is 3-methylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939582
Molecular FormulaC22H15F3N4O2S
Molecular Weight456.45 g/mol
Exact Mass456.09
IUPAC Name3-methylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3ccccc3=NC2c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1
InChIInChI=1S/C22H15F3N4O2S/c1-32-21-27-20(30)18-14-7-2-3-8-15(14)26-19(29(18)28-21)17-10-9-16(31-17)12-5-4-6-13(11-12)22(23,24)25/h2-11,19H,1H3,(H,27,28,30)
InChIKeyZSIDRGUTOZCGRQ-UHFFFAOYSA-N
XLogP3.47
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-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 3-methylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939582) is 3-methylsulfanyl-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 3-methylsulfanyl-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 3-methylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CSC1=NN2C(=c3ccccc3=NC2c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1.
What is the InChIKey of 3-methylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is ZSIDRGUTOZCGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2S/c1-32-21-27-20(30)18-14-7-2-3-8-15(14)26-19(29(18)28-21)17-10-9-16(31-17)12-5-4-6-13(11-12)22(23,24)25/h2-11,19H,1H3,(H,27,28,30).
What are the key properties of 3-methylsulfanyl-6-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-methylsulfanyl-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 456.45 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-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 136939582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).