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

C18H13F5N3O+ — CID 155898065

IUPAC5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESFc1c(F)c(F)c(-n2c[n+]3c(n2)COCC3Cc2ccccc2)c(F)c1F
InChIInChI=1S/C18H13F5N3O/c19-13-14(20)16(22)18(17(23)15(13)21)26-9-25-11(7-27-8-12(25)24-26)6-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2/q+1
InChIKeyRMHVRPYURWKTLK-UHFFFAOYSA-N
MW382.31 g/mol
LogP3.17
Rot. Bonds3

About 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

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 (PubChem CID 155898065) has the molecular formula C18H13F5N3O+ and a molecular weight of 382.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
PubChem CID155898065
Molecular FormulaC18H13F5N3O+
Molecular Weight382.31 g/mol
Exact Mass382.10
IUPAC Name5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESFc1c(F)c(F)c(-n2c[n+]3c(n2)COCC3Cc2ccccc2)c(F)c1F
InChIInChI=1S/C18H13F5N3O/c19-13-14(20)16(22)18(17(23)15(13)21)26-9-25-11(7-27-8-12(25)24-26)6-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2/q+1
InChIKeyRMHVRPYURWKTLK-UHFFFAOYSA-N
XLogP3.17
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5a(R),10b(S)-5a,10b-Dihydro-2-(pentafluorophenyl)-4H,6H-indeno(2,1-b)(1,2,4)triazolo(4,3-d)(1,4)oxazinium tetrafluoroborate
CID 11547236
(S)-5-Benzyl-2-meSityl-6,6-dimethyl-6,8-dihydro-5H-(1,2,4)triazolo(3,4-c)(1,4)oxazin-2-ium tetrafluoroborate
CID 71310800
(5aS,10bR)-2-(Perfluorophenyl)-4,5a,6,10b-tetrahydro-2H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazin-11-ium tetrafluoroborate
CID 11190533
(1R,9S)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 11190534
(1S,9R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 11547237
4-(2,3,4,5,6-Pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 25116166
(9S)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 58434638
(S)-5-Isopropyl-2-(perfluorophenyl)-5,6-dihydro-8H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-ium
CID 71698089
(1R,9S)-4-(2,6-difluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 46189327
(5S)-5-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
CID 71310801
(1R,9R)-4-(2,3,4,5,6-pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 93949367
(1S,9R)-4-[3,5-bis(trifluoromethyl)phenyl]-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene
CID 101740056

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 155898065) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1c(F)c(F)c(-n2c[n+]3c(n2)COCC3Cc2ccccc2)c(F)c1F.
What is the InChIKey of 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?
The InChIKey is RMHVRPYURWKTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N3O/c19-13-14(20)16(22)18(17(23)15(13)21)26-9-25-11(7-27-8-12(25)24-26)6-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2/q+1.
What are the key properties of 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?
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 has a molecular weight of 382.31 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is sourced from PubChem (CID 155898065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).