(5S)-5-butan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium

C18H26N3O+ — CID 135023509

IUPAC(5S)-5-butan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESCCC(C)[C@H]1COCc2nn(-c3c(C)cc(C)cc3C)c[n+]21
InChIInChI=1S/C18H26N3O/c1-6-13(3)16-9-22-10-17-19-21(11-20(16)17)18-14(4)7-12(2)8-15(18)5/h7-8,11,13,16H,6,9-10H2,1-5H3/q+1/t13?,16-/m1/s1
InChIKeyGNCLYDMJFMBOAV-FQNRMIAFSA-N
MW300.43 g/mol
LogP3.20
Rot. Bonds3

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

(5S)-5-butan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (PubChem CID 135023509) has the molecular formula C18H26N3O+ and a molecular weight of 300.43 g/mol. Its IUPAC name is (5S)-5-butan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium.

Molecular Properties

Compound Name(5S)-5-butan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
PubChem CID135023509
Molecular FormulaC18H26N3O+
Molecular Weight300.43 g/mol
Exact Mass300.21
IUPAC Name(5S)-5-butan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESCCC(C)[C@H]1COCc2nn(-c3c(C)cc(C)cc3C)c[n+]21
InChIInChI=1S/C18H26N3O/c1-6-13(3)16-9-22-10-17-19-21(11-20(16)17)18-14(4)7-12(2)8-15(18)5/h7-8,11,13,16H,6,9-10H2,1-5H3/q+1/t13?,16-/m1/s1
InChIKeyGNCLYDMJFMBOAV-FQNRMIAFSA-N
XLogP3.20
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S)-5-butan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium with MolForge

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Related Compounds

[5a-S,10b-R]-2-(2,4,6-Trimethyl-phenyl)-2,5a,6,10b-tetrahydro-4H-5-oxa-2,3-diaza-10c-azonia-cyclopenta[c]fluorenechloride
CID 17039486
(S)-5-Benzyl-2-meSityl-6,6-dimethyl-6,8-dihydro-5H-(1,2,4)triazolo(3,4-c)(1,4)oxazin-2-ium tetrafluoroborate
CID 71310800
4-{3-[4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]propyl}morpholine
CID 56700466
(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 17039487
(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
(S)-5-Benzyl-2-phenyl-5,6-dihydro-8H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-ium chloride
CID 10711329
Bode Catalyst 2
CID 11523516

Frequently Asked Questions

What is the IUPAC name of (5S)-5-butan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The IUPAC name of (5S)-5-butan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (CID 135023509) is (5S)-5-butan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium.
What is the SMILES notation for (5S)-5-butan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The canonical SMILES for (5S)-5-butan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is CCC(C)[C@H]1COCc2nn(-c3c(C)cc(C)cc3C)c[n+]21.
What is the InChIKey of (5S)-5-butan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The InChIKey is GNCLYDMJFMBOAV-FQNRMIAFSA-N. The full InChI is InChI=1S/C18H26N3O/c1-6-13(3)16-9-22-10-17-19-21(11-20(16)17)18-14(4)7-12(2)8-15(18)5/h7-8,11,13,16H,6,9-10H2,1-5H3/q+1/t13?,16-/m1/s1.
What are the key properties of (5S)-5-butan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
(5S)-5-butan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium has a molecular weight of 300.43 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-butan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is sourced from PubChem (CID 135023509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).