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

C19H20N3O+ — CID 134832602

IUPAC(5S)-2,5-dibenzyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESc1ccc(C[C@H]2COCc3nn(Cc4ccccc4)c[n+]32)cc1
InChIInChI=1S/C19H20N3O/c1-3-7-16(8-4-1)11-18-13-23-14-19-20-21(15-22(18)19)12-17-9-5-2-6-10-17/h1-10,15,18H,11-14H2/q+1/t18-/m0/s1
InChIKeyMNUPJSZDEFACLE-SFHVURJKSA-N
MW306.39 g/mol
LogP2.53
Rot. Bonds4

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

(5S)-2,5-dibenzyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (PubChem CID 134832602) has the molecular formula C19H20N3O+ and a molecular weight of 306.39 g/mol. Its IUPAC name is (5S)-2,5-dibenzyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium.

Molecular Properties

Compound Name(5S)-2,5-dibenzyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
PubChem CID134832602
Molecular FormulaC19H20N3O+
Molecular Weight306.39 g/mol
Exact Mass306.16
IUPAC Name(5S)-2,5-dibenzyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESc1ccc(C[C@H]2COCc3nn(Cc4ccccc4)c[n+]32)cc1
InChIInChI=1S/C19H20N3O/c1-3-7-16(8-4-1)11-18-13-23-14-19-20-21(15-22(18)19)12-17-9-5-2-6-10-17/h1-10,15,18H,11-14H2/q+1/t18-/m0/s1
InChIKeyMNUPJSZDEFACLE-SFHVURJKSA-N
XLogP2.53
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.53
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

(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium chloride
CID 10711329
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
(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium;trifluoroborane;fluoride
CID 146014833
(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)-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;trifluoroborane;fluoride
CID 146026320
(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-[3-[(5S)-5-benzyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium
CID 166440774
(5S)-5-benzyl-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 135085089
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
(5S)-5-benzyl-2-methylsulfanyl-6,6-diphenyl-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 129106547

Frequently Asked Questions

What is the IUPAC name of (5S)-2,5-dibenzyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The IUPAC name of (5S)-2,5-dibenzyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (CID 134832602) is (5S)-2,5-dibenzyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium.
What is the SMILES notation for (5S)-2,5-dibenzyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The canonical SMILES for (5S)-2,5-dibenzyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is c1ccc(C[C@H]2COCc3nn(Cc4ccccc4)c[n+]32)cc1.
What is the InChIKey of (5S)-2,5-dibenzyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The InChIKey is MNUPJSZDEFACLE-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20N3O/c1-3-7-16(8-4-1)11-18-13-23-14-19-20-21(15-22(18)19)12-17-9-5-2-6-10-17/h1-10,15,18H,11-14H2/q+1/t18-/m0/s1.
What are the key properties of (5S)-2,5-dibenzyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
(5S)-2,5-dibenzyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium has a molecular weight of 306.39 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,5-dibenzyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is sourced from PubChem (CID 134832602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).