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

C17H17F5N3+ — CID 54756552

IUPAC(5R)-5-cyclohexyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
SMILESFc1c(F)c(F)c(-n2c[n+]3c(n2)CC[C@@H]3C2CCCCC2)c(F)c1F
InChIInChI=1S/C17H17F5N3/c18-12-13(19)15(21)17(16(22)14(12)20)25-8-24-10(6-7-11(24)23-25)9-4-2-1-3-5-9/h8-10H,1-7H2/q+1/t10-/m1/s1
InChIKeyOKJLWMPCBZTWCO-SNVBAGLBSA-N
MW358.33 g/mol
LogP3.92
Rot. Bonds2

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

(5R)-5-cyclohexyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium (PubChem CID 54756552) has the molecular formula C17H17F5N3+ and a molecular weight of 358.33 g/mol. Its IUPAC name is (5R)-5-cyclohexyl-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-cyclohexyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
PubChem CID54756552
Molecular FormulaC17H17F5N3+
Molecular Weight358.33 g/mol
Exact Mass358.13
IUPAC Name(5R)-5-cyclohexyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
SMILESFc1c(F)c(F)c(-n2c[n+]3c(n2)CC[C@@H]3C2CCCCC2)c(F)c1F
InChIInChI=1S/C17H17F5N3/c18-12-13(19)15(21)17(16(22)14(12)20)25-8-24-10(6-7-11(24)23-25)9-4-2-1-3-5-9/h8-10H,1-7H2/q+1/t10-/m1/s1
InChIKeyOKJLWMPCBZTWCO-SNVBAGLBSA-N
XLogP3.92
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 53.92
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)-5-cyclohexyl-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-cyclohexyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium (CID 54756552) is (5R)-5-cyclohexyl-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-cyclohexyl-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-cyclohexyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium is Fc1c(F)c(F)c(-n2c[n+]3c(n2)CC[C@@H]3C2CCCCC2)c(F)c1F.
What is the InChIKey of (5R)-5-cyclohexyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The InChIKey is OKJLWMPCBZTWCO-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H17F5N3/c18-12-13(19)15(21)17(16(22)14(12)20)25-8-24-10(6-7-11(24)23-25)9-4-2-1-3-5-9/h8-10H,1-7H2/q+1/t10-/m1/s1.
What are the key properties of (5R)-5-cyclohexyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
(5R)-5-cyclohexyl-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 358.33 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-cyclohexyl-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 54756552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).