1-[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid

C19H18F4N4O3S — CID 118743489

IUPAC1-[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
SMILESFc1cccc(-c2nnn3c2COC(CNCc2cccs2)C3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17FN4OS.C2HF3O2/c18-13-4-1-3-12(7-13)17-16-11-23-14(10-22(16)21-20-17)8-19-9-15-5-2-6-24-15;3-2(4,5)1(6)7/h1-7,14,19H,8-11H2;(H,6,7)
InChIKeyLQHJFSYSDRDWFB-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.47
Rot. Bonds5

About 1-[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid

1-[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 118743489) has the molecular formula C19H18F4N4O3S and a molecular weight of 458.44 g/mol. Its IUPAC name is 1-[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID118743489
Molecular FormulaC19H18F4N4O3S
Molecular Weight458.44 g/mol
Exact Mass458.10
IUPAC Name1-[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
SMILESFc1cccc(-c2nnn3c2COC(CNCc2cccs2)C3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17FN4OS.C2HF3O2/c18-13-4-1-3-12(7-13)17-16-11-23-14(10-22(16)21-20-17)8-19-9-15-5-2-6-24-15;3-2(4,5)1(6)7/h1-7,14,19H,8-11H2;(H,6,7)
InChIKeyLQHJFSYSDRDWFB-UHFFFAOYSA-N
XLogP3.47
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid (CID 118743489) is 1-[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid is Fc1cccc(-c2nnn3c2COC(CNCc2cccs2)C3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is LQHJFSYSDRDWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4OS.C2HF3O2/c18-13-4-1-3-12(7-13)17-16-11-23-14(10-22(16)21-20-17)8-19-9-15-5-2-6-24-15;3-2(4,5)1(6)7/h1-7,14,19H,8-11H2;(H,6,7).
What are the key properties of 1-[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
1-[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 458.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(thiophen-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).