(5R)-5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium

C15H15F5N3+ — CID 138966759

IUPAC(5R)-5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
SMILESCC(C)(C)[C@H]1CCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21
InChIInChI=1S/C15H15F5N3/c1-15(2,3)7-4-5-8-21-23(6-22(7)8)14-12(19)10(17)9(16)11(18)13(14)20/h6-7H,4-5H2,1-3H3/q+1/t7-/m1/s1
InChIKeyFYZIWAOOJWZNFE-SSDOTTSWSA-N
MW332.30 g/mol
LogP3.39
Rot. Bonds1

About (5R)-5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium

(5R)-5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium (PubChem CID 138966759) has the molecular formula C15H15F5N3+ and a molecular weight of 332.30 g/mol. Its IUPAC name is (5R)-5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium.

Molecular Properties

Compound Name(5R)-5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
PubChem CID138966759
Molecular FormulaC15H15F5N3+
Molecular Weight332.30 g/mol
Exact Mass332.12
IUPAC Name(5R)-5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
SMILESCC(C)(C)[C@H]1CCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21
InChIInChI=1S/C15H15F5N3/c1-15(2,3)7-4-5-8-21-23(6-22(7)8)14-12(19)10(17)9(16)11(18)13(14)20/h6-7H,4-5H2,1-3H3/q+1/t7-/m1/s1
InChIKeyFYZIWAOOJWZNFE-SSDOTTSWSA-N
XLogP3.39
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

6,7-Dihydro-2-pentafluorophenyl-5H-pyrrolo[2,1-c]-1,2,4-triazolium tetrafluoroborate
CID 11152694
CID 11152695
CID 11152695
(5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 25128593
(5R)-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 101484252
(5R,7R)-7-Fluoro-5-isopropyl-2-(perfluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-C][1,2,4]triazol-2-ium tetrafluoroborate
CID 44239674
(5R,7R)-7-fluoro-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 44239675
(5R)-5-cyclohexyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 54756552
(5R,7S)-5-tert-butyl-7-fluoro-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 101569344
(5R)-5-[(2S)-butan-2-yl]-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 101952747
(5R,7S)-7-fluoro-2-(2,3,4,5,6-pentafluorophenyl)-5-propan-2-yl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
CID 101959232
2-(2,3,4,5,6-Pentafluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-4-ium
CID 102361742
2-(2,3,4,5,6-pentafluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium
CID 102361743

Frequently Asked Questions

What is the IUPAC name of (5R)-5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The IUPAC name of (5R)-5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium (CID 138966759) is (5R)-5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium.
What is the SMILES notation for (5R)-5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The canonical SMILES for (5R)-5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium is CC(C)(C)[C@H]1CCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21.
What is the InChIKey of (5R)-5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The InChIKey is FYZIWAOOJWZNFE-SSDOTTSWSA-N. The full InChI is InChI=1S/C15H15F5N3/c1-15(2,3)7-4-5-8-21-23(6-22(7)8)14-12(19)10(17)9(16)11(18)13(14)20/h6-7H,4-5H2,1-3H3/q+1/t7-/m1/s1.
What are the key properties of (5R)-5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
(5R)-5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium has a molecular weight of 332.30 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-tert-butyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium is sourced from PubChem (CID 138966759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).