4-(1-benzothiophen-3-yl)-6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-amine

C20H15F3N4OS — CID 117089445

IUPAC4-(1-benzothiophen-3-yl)-6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-amine
SMILESCOc1nc(NCc2cccc(C(F)(F)F)c2)nc(-c2csc3ccccc23)n1
InChIInChI=1S/C20H15F3N4OS/c1-28-19-26-17(15-11-29-16-8-3-2-7-14(15)16)25-18(27-19)24-10-12-5-4-6-13(9-12)20(21,22)23/h2-9,11H,10H2,1H3,(H,24,25,26,27)
InChIKeyVJHITWHUFLTABP-UHFFFAOYSA-N
MW416.43 g/mol
LogP5.39
Rot. Bonds5

About 4-(1-benzothiophen-3-yl)-6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-amine

4-(1-benzothiophen-3-yl)-6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-amine (PubChem CID 117089445) has the molecular formula C20H15F3N4OS and a molecular weight of 416.43 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-yl)-6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(1-benzothiophen-3-yl)-6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-amine
PubChem CID117089445
Molecular FormulaC20H15F3N4OS
Molecular Weight416.43 g/mol
Exact Mass416.09
IUPAC Name4-(1-benzothiophen-3-yl)-6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-amine
SMILESCOc1nc(NCc2cccc(C(F)(F)F)c2)nc(-c2csc3ccccc23)n1
InChIInChI=1S/C20H15F3N4OS/c1-28-19-26-17(15-11-29-16-8-3-2-7-14(15)16)25-18(27-19)24-10-12-5-4-6-13(9-12)20(21,22)23/h2-9,11H,10H2,1H3,(H,24,25,26,27)
InChIKeyVJHITWHUFLTABP-UHFFFAOYSA-N
XLogP5.39
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-yl)-6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-(1-benzothiophen-3-yl)-6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-amine (CID 117089445) is 4-(1-benzothiophen-3-yl)-6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(1-benzothiophen-3-yl)-6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(1-benzothiophen-3-yl)-6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-amine is COc1nc(NCc2cccc(C(F)(F)F)c2)nc(-c2csc3ccccc23)n1.
What is the InChIKey of 4-(1-benzothiophen-3-yl)-6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-amine?
The InChIKey is VJHITWHUFLTABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4OS/c1-28-19-26-17(15-11-29-16-8-3-2-7-14(15)16)25-18(27-19)24-10-12-5-4-6-13(9-12)20(21,22)23/h2-9,11H,10H2,1H3,(H,24,25,26,27).
What are the key properties of 4-(1-benzothiophen-3-yl)-6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-amine?
4-(1-benzothiophen-3-yl)-6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-amine has a molecular weight of 416.43 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-yl)-6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 117089445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).