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

C16H15F3N4S — CID 6413065

IUPACN-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3-(trifluoromethyl)aniline
SMILESC=CCSc1nnc(C)c(/C=C/Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H15F3N4S/c1-3-9-24-15-21-14(11(2)22-23-15)7-8-20-13-6-4-5-12(10-13)16(17,18)19/h3-8,10,20H,1,9H2,2H3/b8-7+
InChIKeyDWRYDINDRHBKRR-BQYQJAHWSA-N
MW352.39 g/mol
LogP4.56
Rot. Bonds6

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

N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3-(trifluoromethyl)aniline (PubChem CID 6413065) has the molecular formula C16H15F3N4S and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3-(trifluoromethyl)aniline
PubChem CID6413065
Molecular FormulaC16H15F3N4S
Molecular Weight352.39 g/mol
Exact Mass352.10
IUPAC NameN-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3-(trifluoromethyl)aniline
SMILESC=CCSc1nnc(C)c(/C=C/Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H15F3N4S/c1-3-9-24-15-21-14(11(2)22-23-15)7-8-20-13-6-4-5-12(10-13)16(17,18)19/h3-8,10,20H,1,9H2,2H3/b8-7+
InChIKeyDWRYDINDRHBKRR-BQYQJAHWSA-N
XLogP4.56
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3-(trifluoromethyl)aniline (CID 6413065) is N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3-(trifluoromethyl)aniline is C=CCSc1nnc(C)c(/C=C/Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3-(trifluoromethyl)aniline?
The InChIKey is DWRYDINDRHBKRR-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H15F3N4S/c1-3-9-24-15-21-14(11(2)22-23-15)7-8-20-13-6-4-5-12(10-13)16(17,18)19/h3-8,10,20H,1,9H2,2H3/b8-7+.
What are the key properties of N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3-(trifluoromethyl)aniline?
N-[(E)-2-(6-methyl-3-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3-(trifluoromethyl)aniline has a molecular weight of 352.39 g/mol, XLogP of 4.56, 6 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-prop-2-enylsulfanyl-1,2,4-triazin-5-yl)ethenyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 6413065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).