(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

C14H13F5N3+ — CID 101484252

IUPAC(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
SMILESCC(C)[C@H]1CCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21
InChIInChI=1S/C14H13F5N3/c1-6(2)7-3-4-8-20-22(5-21(7)8)14-12(18)10(16)9(15)11(17)13(14)19/h5-7H,3-4H2,1-2H3/q+1/t7-/m1/s1
InChIKeyDIYGJCMAPQEYQP-SSDOTTSWSA-N
MW318.27 g/mol
LogP3.00
Rot. Bonds2

About (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

(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 (PubChem CID 101484252) has the molecular formula C14H13F5N3+ and a molecular weight of 318.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101484252
Molecular FormulaC14H13F5N3+
Molecular Weight318.27 g/mol
Exact Mass318.10
IUPAC Name(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
SMILESCC(C)[C@H]1CCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21
InChIInChI=1S/C14H13F5N3/c1-6(2)7-3-4-8-20-22(5-21(7)8)14-12(18)10(16)9(15)11(17)13(14)19/h5-7H,3-4H2,1-2H3/q+1/t7-/m1/s1
InChIKeyDIYGJCMAPQEYQP-SSDOTTSWSA-N
XLogP3.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 53.00
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H]1CCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21.
What is the InChIKey of (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?
The InChIKey is DIYGJCMAPQEYQP-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H13F5N3/c1-6(2)7-3-4-8-20-22(5-21(7)8)14-12(18)10(16)9(15)11(17)13(14)19/h5-7H,3-4H2,1-2H3/q+1/t7-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 318.27 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101484252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).