1-[3-(3-methylphenyl)-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

C19H20F3N5O3S — CID 118745279

IUPAC1-[3-(3-methylphenyl)-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
SMILESCc1cccc(-c2nnn3c2COC(CNCc2nccs2)C3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N5OS.C2HF3O2/c1-12-3-2-4-13(7-12)17-15-11-23-14(10-22(15)21-20-17)8-18-9-16-19-5-6-24-16;3-2(4,5)1(6)7/h2-7,14,18H,8-11H2,1H3;(H,6,7)
InChIKeyIUVNRLRGRISAPN-UHFFFAOYSA-N
MW455.46 g/mol
LogP3.03
Rot. Bonds5

About 1-[3-(3-methylphenyl)-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-methylphenyl)-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 118745279) has the molecular formula C19H20F3N5O3S and a molecular weight of 455.46 g/mol. Its IUPAC name is 1-[3-(3-methylphenyl)-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-methylphenyl)-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 CID118745279
Molecular FormulaC19H20F3N5O3S
Molecular Weight455.46 g/mol
Exact Mass455.12
IUPAC Name1-[3-(3-methylphenyl)-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
SMILESCc1cccc(-c2nnn3c2COC(CNCc2nccs2)C3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N5OS.C2HF3O2/c1-12-3-2-4-13(7-12)17-15-11-23-14(10-22(15)21-20-17)8-18-9-16-19-5-6-24-16;3-2(4,5)1(6)7/h2-7,14,18H,8-11H2,1H3;(H,6,7)
InChIKeyIUVNRLRGRISAPN-UHFFFAOYSA-N
XLogP3.03
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylphenyl)-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-methylphenyl)-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 118745279) is 1-[3-(3-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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 Cc1cccc(-c2nnn3c2COC(CNCc2nccs2)C3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-(3-methylphenyl)-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 IUVNRLRGRISAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS.C2HF3O2/c1-12-3-2-4-13(7-12)17-15-11-23-14(10-22(15)21-20-17)8-18-9-16-19-5-6-24-16;3-2(4,5)1(6)7/h2-7,14,18H,8-11H2,1H3;(H,6,7).
What are the key properties of 1-[3-(3-methylphenyl)-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-methylphenyl)-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 455.46 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylphenyl)-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 118745279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).