(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

C21H24ClN3O — CID 53235785

IUPAC(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
SMILESCc1cc(C)c(-n2c[n+]3c(n2)COC[C@@H]3Cc2ccccc2)c(C)c1.[Cl-]
InChIInChI=1S/C21H24N3O.ClH/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;1H/q+1;/p-1/t19-;/m0./s1
InChIKeyQJAGESVCPKEWCX-FYZYNONXSA-M
MW369.90 g/mol
LogP0.40
Rot. Bonds3

About (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

(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 (PubChem CID 53235785) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53235785
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name(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
SMILESCc1cc(C)c(-n2c[n+]3c(n2)COC[C@@H]3Cc2ccccc2)c(C)c1.[Cl-]
InChIInChI=1S/C21H24N3O.ClH/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;1H/q+1;/p-1/t19-;/m0./s1
InChIKeyQJAGESVCPKEWCX-FYZYNONXSA-M
XLogP0.40
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 50.40
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)c(-n2c[n+]3c(n2)COC[C@@H]3Cc2ccccc2)c(C)c1.[Cl-].
What is the InChIKey of (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?
The InChIKey is QJAGESVCPKEWCX-FYZYNONXSA-M. The full InChI is InChI=1S/C21H24N3O.ClH/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;1H/q+1;/p-1/t19-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 369.90 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53235785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).