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

C18H17F4N5O3S — CID 118744783

IUPAC1-[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
SMILESFc1cccc(-c2nnn3c2COC(CNCc2nccs2)C3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16FN5OS.C2HF3O2/c17-12-3-1-2-11(6-12)16-14-10-23-13(9-22(14)21-20-16)7-18-8-15-19-4-5-24-15;3-2(4,5)1(6)7/h1-6,13,18H,7-10H2;(H,6,7)
InChIKeyYTYKTTHAFLQUGA-UHFFFAOYSA-N
MW459.43 g/mol
LogP2.86
Rot. Bonds5

About 1-[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-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-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 118744783) has the molecular formula C18H17F4N5O3S and a molecular weight of 459.43 g/mol. Its IUPAC name is 1-[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-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-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID118744783
Molecular FormulaC18H17F4N5O3S
Molecular Weight459.43 g/mol
Exact Mass459.10
IUPAC Name1-[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
SMILESFc1cccc(-c2nnn3c2COC(CNCc2nccs2)C3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16FN5OS.C2HF3O2/c17-12-3-1-2-11(6-12)16-14-10-23-13(9-22(14)21-20-16)7-18-8-15-19-4-5-24-15;3-2(4,5)1(6)7/h1-6,13,18H,7-10H2;(H,6,7)
InChIKeyYTYKTTHAFLQUGA-UHFFFAOYSA-N
XLogP2.86
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(1,3-thiazol-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-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid (CID 118744783) is 1-[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid is Fc1cccc(-c2nnn3c2COC(CNCc2nccs2)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-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is YTYKTTHAFLQUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5OS.C2HF3O2/c17-12-3-1-2-11(6-12)16-14-10-23-13(9-22(14)21-20-16)7-18-8-15-19-4-5-24-15;3-2(4,5)1(6)7/h1-6,13,18H,7-10H2;(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-(1,3-thiazol-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-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 459.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1,3-thiazol-2-ylmethyl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).