4-amino-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one

C11H9F3N4OS — CID 13458087

IUPAC4-amino-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one
SMILESCSc1nnc(-c2cccc(C(F)(F)F)c2)c(=O)n1N
InChIInChI=1S/C11H9F3N4OS/c1-20-10-17-16-8(9(19)18(10)15)6-3-2-4-7(5-6)11(12,13)14/h2-5H,15H2,1H3
InChIKeyFVJHDTNIADSPHM-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.76
Rot. Bonds2

About 4-amino-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one

4-amino-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one (PubChem CID 13458087) has the molecular formula C11H9F3N4OS and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-amino-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one
PubChem CID13458087
Molecular FormulaC11H9F3N4OS
Molecular Weight302.28 g/mol
Exact Mass302.04
IUPAC Name4-amino-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one
SMILESCSc1nnc(-c2cccc(C(F)(F)F)c2)c(=O)n1N
InChIInChI=1S/C11H9F3N4OS/c1-20-10-17-16-8(9(19)18(10)15)6-3-2-4-7(5-6)11(12,13)14/h2-5H,15H2,1H3
InChIKeyFVJHDTNIADSPHM-UHFFFAOYSA-N
XLogP1.76
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one (CID 13458087) is 4-amino-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one is CSc1nnc(-c2cccc(C(F)(F)F)c2)c(=O)n1N.
What is the InChIKey of 4-amino-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one?
The InChIKey is FVJHDTNIADSPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4OS/c1-20-10-17-16-8(9(19)18(10)15)6-3-2-4-7(5-6)11(12,13)14/h2-5H,15H2,1H3.
What are the key properties of 4-amino-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one?
4-amino-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one has a molecular weight of 302.28 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methylsulfanyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 13458087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).