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

C18H15Cl3N3O+ — CID 146157458

IUPAC5-benzyl-2-(2,4,6-trichlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESClc1cc(Cl)c(-n2c[n+]3c(n2)COCC3Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H15Cl3N3O/c19-13-7-15(20)18(16(21)8-13)24-11-23-14(9-25-10-17(23)22-24)6-12-4-2-1-3-5-12/h1-5,7-8,11,14H,6,9-10H2/q+1
InChIKeyIZEPRFBOGYCMBU-UHFFFAOYSA-N
MW395.70 g/mol
LogP4.43
Rot. Bonds3

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

5-benzyl-2-(2,4,6-trichlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (PubChem CID 146157458) has the molecular formula C18H15Cl3N3O+ and a molecular weight of 395.70 g/mol. Its IUPAC name is 5-benzyl-2-(2,4,6-trichlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium.

Molecular Properties

Compound Name5-benzyl-2-(2,4,6-trichlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
PubChem CID146157458
Molecular FormulaC18H15Cl3N3O+
Molecular Weight395.70 g/mol
Exact Mass394.03
IUPAC Name5-benzyl-2-(2,4,6-trichlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESClc1cc(Cl)c(-n2c[n+]3c(n2)COCC3Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H15Cl3N3O/c19-13-7-15(20)18(16(21)8-13)24-11-23-14(9-25-10-17(23)22-24)6-12-4-2-1-3-5-12/h1-5,7-8,11,14H,6,9-10H2/q+1
InChIKeyIZEPRFBOGYCMBU-UHFFFAOYSA-N
XLogP4.43
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.70
LogP ≤ 54.43
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
(5S)-5-benzyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium chloride
CID 10711329
(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)-2,5-dibenzyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 134832602
(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
(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
(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-6,6-dimethyl-2-(2,3,4,5,6-pentafluorophenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 138966035
(5R)-5-benzyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate
CID 11154665

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-(2,4,6-trichlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The IUPAC name of 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) is 5-benzyl-2-(2,4,6-trichlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium.
What is the SMILES notation for 5-benzyl-2-(2,4,6-trichlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The canonical SMILES for 5-benzyl-2-(2,4,6-trichlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is Clc1cc(Cl)c(-n2c[n+]3c(n2)COCC3Cc2ccccc2)c(Cl)c1.
What is the InChIKey of 5-benzyl-2-(2,4,6-trichlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The InChIKey is IZEPRFBOGYCMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N3O/c19-13-7-15(20)18(16(21)8-13)24-11-23-14(9-25-10-17(23)22-24)6-12-4-2-1-3-5-12/h1-5,7-8,11,14H,6,9-10H2/q+1.
What are the key properties of 5-benzyl-2-(2,4,6-trichlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
5-benzyl-2-(2,4,6-trichlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium has a molecular weight of 395.70 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-(2,4,6-trichlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is sourced from PubChem (CID 146157458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).