N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3,5-bis(trifluoromethyl)aniline

C15H12F6N4S — CID 6409769

IUPACN-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3,5-bis(trifluoromethyl)aniline
SMILESCSc1nnc(C)c(/C=C/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H12F6N4S/c1-8-12(23-13(26-2)25-24-8)3-4-22-11-6-9(14(16,17)18)5-10(7-11)15(19,20)21/h3-7,22H,1-2H3/b4-3+
InChIKeyQZTQVYVSGDLQSD-ONEGZZNKSA-N
MW394.34 g/mol
LogP5.02
Rot. Bonds4

About N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3,5-bis(trifluoromethyl)aniline

N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3,5-bis(trifluoromethyl)aniline (PubChem CID 6409769) has the molecular formula C15H12F6N4S and a molecular weight of 394.34 g/mol. Its IUPAC name is N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3,5-bis(trifluoromethyl)aniline
PubChem CID6409769
Molecular FormulaC15H12F6N4S
Molecular Weight394.34 g/mol
Exact Mass394.07
IUPAC NameN-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3,5-bis(trifluoromethyl)aniline
SMILESCSc1nnc(C)c(/C=C/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H12F6N4S/c1-8-12(23-13(26-2)25-24-8)3-4-22-11-6-9(14(16,17)18)5-10(7-11)15(19,20)21/h3-7,22H,1-2H3/b4-3+
InChIKeyQZTQVYVSGDLQSD-ONEGZZNKSA-N
XLogP5.02
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.34
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3,5-bis(trifluoromethyl)aniline?
The IUPAC name of N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3,5-bis(trifluoromethyl)aniline (CID 6409769) is N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3,5-bis(trifluoromethyl)aniline?
The canonical SMILES for N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3,5-bis(trifluoromethyl)aniline is CSc1nnc(C)c(/C=C/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3,5-bis(trifluoromethyl)aniline?
The InChIKey is QZTQVYVSGDLQSD-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H12F6N4S/c1-8-12(23-13(26-2)25-24-8)3-4-22-11-6-9(14(16,17)18)5-10(7-11)15(19,20)21/h3-7,22H,1-2H3/b4-3+.
What are the key properties of N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3,5-bis(trifluoromethyl)aniline?
N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3,5-bis(trifluoromethyl)aniline has a molecular weight of 394.34 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(6-methyl-3-methylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 6409769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).