(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

C26H26N3O+ — CID 23628601

IUPAC(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
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CO[C@@H](c2ccccc2)[C@H]3c2ccccc2)c(C)c1
InChIInChI=1S/C26H26N3O/c1-18-14-19(2)24(20(3)15-18)29-17-28-23(27-29)16-30-26(22-12-8-5-9-13-22)25(28)21-10-6-4-7-11-21/h4-15,17,25-26H,16H2,1-3H3/q+1/t25-,26+/m1/s1
InChIKeyPXMSHRRGWMGLDR-FTJBHMTQSA-N
MW396.51 g/mol
LogP4.95
Rot. Bonds3

About (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

(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 (PubChem CID 23628601) has the molecular formula C26H26N3O+ and a molecular weight of 396.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23628601
Molecular FormulaC26H26N3O+
Molecular Weight396.51 g/mol
Exact Mass396.21
IUPAC Name(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
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CO[C@@H](c2ccccc2)[C@H]3c2ccccc2)c(C)c1
InChIInChI=1S/C26H26N3O/c1-18-14-19(2)24(20(3)15-18)29-17-28-23(27-29)16-30-26(22-12-8-5-9-13-22)25(28)21-10-6-4-7-11-21/h4-15,17,25-26H,16H2,1-3H3/q+1/t25-,26+/m1/s1
InChIKeyPXMSHRRGWMGLDR-FTJBHMTQSA-N
XLogP4.95
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(1S,9R)-14-nitro-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11(16),12,14-pentaene
CID 134962830
(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
(5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 135085089
4-(2,4-dimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 59445850
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)c(-n2c[n+]3c(n2)CO[C@@H](c2ccccc2)[C@H]3c2ccccc2)c(C)c1.
What is the InChIKey of (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?
The InChIKey is PXMSHRRGWMGLDR-FTJBHMTQSA-N. The full InChI is InChI=1S/C26H26N3O/c1-18-14-19(2)24(20(3)15-18)29-17-28-23(27-29)16-30-26(22-12-8-5-9-13-22)25(28)21-10-6-4-7-11-21/h4-15,17,25-26H,16H2,1-3H3/q+1/t25-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.51 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23628601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).