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

C15H16F4N4O3 — CID 118743056

IUPAC1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-[(4-fluorophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(CNCC2Cn3nncc3CO2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15FN4O.C2HF3O2/c14-11-3-1-10(2-4-11)5-15-7-13-8-18-12(9-19-13)6-16-17-18;3-2(4,5)1(6)7/h1-4,6,13,15H,5,7-9H2;(H,6,7)
InChIKeyZUFGODFTGVXBFL-UHFFFAOYSA-N
MW376.31 g/mol
LogP1.74
Rot. Bonds4

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

1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-[(4-fluorophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 118743056) has the molecular formula C15H16F4N4O3 and a molecular weight of 376.31 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-[(4-fluorophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-[(4-fluorophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID118743056
Molecular FormulaC15H16F4N4O3
Molecular Weight376.31 g/mol
Exact Mass376.12
IUPAC Name1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-[(4-fluorophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(CNCC2Cn3nncc3CO2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15FN4O.C2HF3O2/c14-11-3-1-10(2-4-11)5-15-7-13-8-18-12(9-19-13)6-16-17-18;3-2(4,5)1(6)7/h1-4,6,13,15H,5,7-9H2;(H,6,7)
InChIKeyZUFGODFTGVXBFL-UHFFFAOYSA-N
XLogP1.74
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-[(4-fluorophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-[(3-fluorophenyl)methyl]methanamine
CID 118739139
N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine
CID 118743033
1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-[(4-fluorophenyl)methyl]methanamine
CID 118743057
N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine;2,2,2-trifluoroacetic acid
CID 118743032
(2R)-4-[(4-fluorophenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 59587912
(2R,6R)-4-[(4-fluorophenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 67405350
(2S,6S)-4-[(4-fluorophenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 44594861
1-[(6R)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(4-fluorophenyl)methyl]methanamine
CID 97383636
1-[(6S)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(4-fluorophenyl)methyl]methanamine
CID 97383637
1-[(6R)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(3-fluorophenyl)methyl]methanamine
CID 97391316
1-[(6S)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]-N-[(3-fluorophenyl)methyl]methanamine
CID 97391317
trans-8-(2,6-difluorobenzyl)-5a,6,7,8,9,9a-hexahydro-4H-pyrido[4,3-b][1,2,3]triazolo[1,5-d][1,4]oxazine
CID 118764792

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-[(4-fluorophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-[(4-fluorophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid (CID 118743056) is 1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-[(4-fluorophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-[(4-fluorophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-[(4-fluorophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid is Fc1ccc(CNCC2Cn3nncc3CO2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-[(4-fluorophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is ZUFGODFTGVXBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O.C2HF3O2/c14-11-3-1-10(2-4-11)5-15-7-13-8-18-12(9-19-13)6-16-17-18;3-2(4,5)1(6)7/h1-4,6,13,15H,5,7-9H2;(H,6,7).
What are the key properties of 1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-[(4-fluorophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?
1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-[(4-fluorophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 376.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-[(4-fluorophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).