N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine;2,2,2-trifluoroacetic acid

C16H19F3N4O3 — CID 118743032

IUPACN-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CCNCC2Cn3nncc3CO2)cc1
InChIInChI=1S/C14H18N4O.C2HF3O2/c1-2-4-12(5-3-1)6-7-15-9-14-10-18-13(11-19-14)8-16-17-18;3-2(4,5)1(6)7/h1-5,8,14-15H,6-7,9-11H2;(H,6,7)
InChIKeyKOBRKLRDGMHSIN-UHFFFAOYSA-N
MW372.35 g/mol
LogP1.64
Rot. Bonds5

About N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine;2,2,2-trifluoroacetic acid

N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 118743032) has the molecular formula C16H19F3N4O3 and a molecular weight of 372.35 g/mol. Its IUPAC name is N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine;2,2,2-trifluoroacetic acid
PubChem CID118743032
Molecular FormulaC16H19F3N4O3
Molecular Weight372.35 g/mol
Exact Mass372.14
IUPAC NameN-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CCNCC2Cn3nncc3CO2)cc1
InChIInChI=1S/C14H18N4O.C2HF3O2/c1-2-4-12(5-3-1)6-7-15-9-14-10-18-13(11-19-14)8-16-17-18;3-2(4,5)1(6)7/h1-5,8,14-15H,6-7,9-11H2;(H,6,7)
InChIKeyKOBRKLRDGMHSIN-UHFFFAOYSA-N
XLogP1.64
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
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
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
N-[2-(4-fluorophenyl)ethyl]-2-[trans-5a,8,9,9a-tetrahydro-4H-pyrido[3,4-b][1,2,3]triazolo[1,5-d][1,4]oxazin-7(6H)-yl]acetamide
CID 118766398
1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-3-[(3-fluorophenyl)methyl]urea
CID 134072284
1-benzyl-3-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)urea
CID 134078792

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine;2,2,2-trifluoroacetic acid (CID 118743032) is N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CCNCC2Cn3nncc3CO2)cc1.
What is the InChIKey of N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is KOBRKLRDGMHSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O.C2HF3O2/c1-2-4-12(5-3-1)6-7-15-9-14-10-18-13(11-19-14)8-16-17-18;3-2(4,5)1(6)7/h1-5,8,14-15H,6-7,9-11H2;(H,6,7).
What are the key properties of N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine;2,2,2-trifluoroacetic acid?
N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 372.35 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-ylmethyl)-2-phenylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).