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

C21H24N3O+ — CID 154730291

IUPAC(5R)-5-benzyl-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]3Cc2ccccc2)c(C)c1
InChIInChI=1S/C21H24N3O/c1-15-9-16(2)21(17(3)10-15)24-14-23-19(12-25-13-20(23)22-24)11-18-7-5-4-6-8-18/h4-10,14,19H,11-13H2,1-3H3/q+1/t19-/m1/s1
InChIKeyPCBGTUWUTAYUMZ-LJQANCHMSA-N
MW334.44 g/mol
LogP3.40
Rot. Bonds3

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

(5R)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (PubChem CID 154730291) has the molecular formula C21H24N3O+ and a molecular weight of 334.44 g/mol. Its IUPAC name is (5R)-5-benzyl-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-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
PubChem CID154730291
Molecular FormulaC21H24N3O+
Molecular Weight334.44 g/mol
Exact Mass334.19
IUPAC Name(5R)-5-benzyl-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]3Cc2ccccc2)c(C)c1
InChIInChI=1S/C21H24N3O/c1-15-9-16(2)21(17(3)10-15)24-14-23-19(12-25-13-20(23)22-24)11-18-7-5-4-6-8-18/h4-10,14,19H,11-13H2,1-3H3/q+1/t19-/m1/s1
InChIKeyPCBGTUWUTAYUMZ-LJQANCHMSA-N
XLogP3.40
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of (5R)-5-benzyl-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-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (CID 154730291) is (5R)-5-benzyl-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-benzyl-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-benzyl-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]3Cc2ccccc2)c(C)c1.
What is the InChIKey of (5R)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The InChIKey is PCBGTUWUTAYUMZ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N3O/c1-15-9-16(2)21(17(3)10-15)24-14-23-19(12-25-13-20(23)22-24)11-18-7-5-4-6-8-18/h4-10,14,19H,11-13H2,1-3H3/q+1/t19-/m1/s1.
What are the key properties of (5R)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
(5R)-5-benzyl-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 334.44 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-benzyl-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 154730291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).