5-butan-2-yl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium

C15H20N3O+ — CID 102105227

IUPAC5-butan-2-yl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESCCC(C)C1COCc2nn(-c3ccccc3)c[n+]21
InChIInChI=1S/C15H20N3O/c1-3-12(2)14-9-19-10-15-16-18(11-17(14)15)13-7-5-4-6-8-13/h4-8,11-12,14H,3,9-10H2,1-2H3/q+1
InChIKeyYOZRDOUNPCAHFV-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.28
Rot. Bonds3

About 5-butan-2-yl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium

5-butan-2-yl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (PubChem CID 102105227) has the molecular formula C15H20N3O+ and a molecular weight of 258.34 g/mol. Its IUPAC name is 5-butan-2-yl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium.

Molecular Properties

Compound Name5-butan-2-yl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
PubChem CID102105227
Molecular FormulaC15H20N3O+
Molecular Weight258.34 g/mol
Exact Mass258.16
IUPAC Name5-butan-2-yl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESCCC(C)C1COCc2nn(-c3ccccc3)c[n+]21
InChIInChI=1S/C15H20N3O/c1-3-12(2)14-9-19-10-15-16-18(11-17(14)15)13-7-5-4-6-8-13/h4-8,11-12,14H,3,9-10H2,1-2H3/q+1
InChIKeyYOZRDOUNPCAHFV-UHFFFAOYSA-N
XLogP2.28
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-{3-[4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]propyl}morpholine
CID 56700466
4-[3-(4-phenyl-4H-1,2,4-triazol-3-yl)propyl]morpholine
CID 56714438
(S)-5-Isopropyl-2-(perfluorophenyl)-5,6-dihydro-8H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-ium
CID 71698089
(5S)-5-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 71310801
(5S)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 127256026
(5S)-5-butan-2-yl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 127256028
(5S)-5-benzyl-6,6-dimethyl-2-(2,3,4,5,6-pentafluorophenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 138966035
(5R)-5-tert-butyl-2-(11-fluoro-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 164665499
5-Benzyl-6,6-dimethyl-2-(2,3,4,5,6-pentafluorophenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 166440768
1-(Oxolan-2-ylmethyl)-4-(4-phenyl-1,2,4-triazol-3-yl)piperidine
CID 53192549
2-Methoxy-1-[4-(4-phenyl-4H-1,2,4-triazol-3-YL)piperidin-1-YL]ethan-1-one
CID 53192646
(S)-5-Benzyl-2-phenyl-5,6-dihydro-8H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-ium chloride
CID 10711329

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The IUPAC name of 5-butan-2-yl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (CID 102105227) is 5-butan-2-yl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium.
What is the SMILES notation for 5-butan-2-yl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The canonical SMILES for 5-butan-2-yl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is CCC(C)C1COCc2nn(-c3ccccc3)c[n+]21.
What is the InChIKey of 5-butan-2-yl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The InChIKey is YOZRDOUNPCAHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N3O/c1-3-12(2)14-9-19-10-15-16-18(11-17(14)15)13-7-5-4-6-8-13/h4-8,11-12,14H,3,9-10H2,1-2H3/q+1.
What are the key properties of 5-butan-2-yl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
5-butan-2-yl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium has a molecular weight of 258.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is sourced from PubChem (CID 102105227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).