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

C20H22N3O+ — CID 71568245

IUPAC(5R)-5-phenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESCc1cc(C)c(-n2c[n+]3c(n2)COC[C@H]3c2ccccc2)c(C)c1
InChIInChI=1S/C20H22N3O/c1-14-9-15(2)20(16(3)10-14)23-13-22-18(11-24-12-19(22)21-23)17-7-5-4-6-8-17/h4-10,13,18H,11-12H2,1-3H3/q+1/t18-/m0/s1
InChIKeyFCMYQFGSGPYERQ-SFHVURJKSA-N
MW320.42 g/mol
LogP3.20
Rot. Bonds2

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

(5R)-5-phenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (PubChem CID 71568245) has the molecular formula C20H22N3O+ and a molecular weight of 320.42 g/mol. Its IUPAC name is (5R)-5-phenyl-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(5R)-5-phenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
PubChem CID71568245
Molecular FormulaC20H22N3O+
Molecular Weight320.42 g/mol
Exact Mass320.18
IUPAC Name(5R)-5-phenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESCc1cc(C)c(-n2c[n+]3c(n2)COC[C@H]3c2ccccc2)c(C)c1
InChIInChI=1S/C20H22N3O/c1-14-9-15(2)20(16(3)10-14)23-13-22-18(11-24-12-19(22)21-23)17-7-5-4-6-8-17/h4-10,13,18H,11-12H2,1-3H3/q+1/t18-/m0/s1
InChIKeyFCMYQFGSGPYERQ-SFHVURJKSA-N
XLogP3.20
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.20
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

(5R)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 154730291
(5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium chloride
CID 53235785
(5R,6S)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 23628601
(5R)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate
CID 163201318
(5R)-2,5-diphenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium hexafluorophosphate
CID 139075097
(5R)-5-propan-2-yl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate
CID 154728415
(5S)-5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium tetrafluoroborate
CID 154728841
(9R)-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 chloride
CID 135085330
(5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 135085089
5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
CID 146157270
5-tert-butyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 170920553
5-benzyl-2-(2,4,6-trichlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 146157458

Frequently Asked Questions

What is the IUPAC name of (5R)-5-phenyl-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 (5R)-5-phenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (CID 71568245) is (5R)-5-phenyl-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 (5R)-5-phenyl-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 (5R)-5-phenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is Cc1cc(C)c(-n2c[n+]3c(n2)COC[C@H]3c2ccccc2)c(C)c1.
What is the InChIKey of (5R)-5-phenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The InChIKey is FCMYQFGSGPYERQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N3O/c1-14-9-15(2)20(16(3)10-14)23-13-22-18(11-24-12-19(22)21-23)17-7-5-4-6-8-17/h4-10,13,18H,11-12H2,1-3H3/q+1/t18-/m0/s1.
What are the key properties of (5R)-5-phenyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
(5R)-5-phenyl-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 320.42 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-phenyl-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 71568245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).