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

C18H17FN3O+ — CID 102591885

IUPAC(5S)-5-benzyl-2-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESFc1ccc(-n2c[n+]3c(n2)COC[C@@H]3Cc2ccccc2)cc1
InChIInChI=1S/C18H17FN3O/c19-15-6-8-16(9-7-15)22-13-21-17(11-23-12-18(21)20-22)10-14-4-2-1-3-5-14/h1-9,13,17H,10-12H2/q+1/t17-/m0/s1
InChIKeyWFVKDGCWVUGUDW-KRWDZBQOSA-N
MW310.35 g/mol
LogP2.61
Rot. Bonds3

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

(5S)-5-benzyl-2-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (PubChem CID 102591885) has the molecular formula C18H17FN3O+ and a molecular weight of 310.35 g/mol. Its IUPAC name is (5S)-5-benzyl-2-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium.

Molecular Properties

Compound Name(5S)-5-benzyl-2-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
PubChem CID102591885
Molecular FormulaC18H17FN3O+
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name(5S)-5-benzyl-2-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESFc1ccc(-n2c[n+]3c(n2)COC[C@@H]3Cc2ccccc2)cc1
InChIInChI=1S/C18H17FN3O/c19-15-6-8-16(9-7-15)22-13-21-17(11-23-12-18(21)20-22)10-14-4-2-1-3-5-14/h1-9,13,17H,10-12H2/q+1/t17-/m0/s1
InChIKeyWFVKDGCWVUGUDW-KRWDZBQOSA-N
XLogP2.61
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.61
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

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
4-{3-[4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]propyl}morpholine
CID 56700466
(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
(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 (5S)-5-benzyl-2-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The IUPAC name of (5S)-5-benzyl-2-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (CID 102591885) is (5S)-5-benzyl-2-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium.
What is the SMILES notation for (5S)-5-benzyl-2-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The canonical SMILES for (5S)-5-benzyl-2-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is Fc1ccc(-n2c[n+]3c(n2)COC[C@@H]3Cc2ccccc2)cc1.
What is the InChIKey of (5S)-5-benzyl-2-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The InChIKey is WFVKDGCWVUGUDW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17FN3O/c19-15-6-8-16(9-7-15)22-13-21-17(11-23-12-18(21)20-22)10-14-4-2-1-3-5-14/h1-9,13,17H,10-12H2/q+1/t17-/m0/s1.
What are the key properties of (5S)-5-benzyl-2-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
(5S)-5-benzyl-2-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium has a molecular weight of 310.35 g/mol, XLogP of 2.61, 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-(4-fluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is sourced from PubChem (CID 102591885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).