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

C18H13F5N3+ — CID 25128593

IUPAC(5R)-5-benzyl-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]3Cc2ccccc2)c(F)c1F
InChIInChI=1S/C18H13F5N3/c19-13-14(20)16(22)18(17(23)15(13)21)26-9-25-11(6-7-12(25)24-26)8-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2/q+1/t11-/m1/s1
InChIKeyIIPISPHGSMIGAA-LLVKDONJSA-N
MW366.31 g/mol
LogP3.59
Rot. Bonds3

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

(5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium (PubChem CID 25128593) has the molecular formula C18H13F5N3+ and a molecular weight of 366.31 g/mol. Its IUPAC name is (5R)-5-benzyl-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-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
PubChem CID25128593
Molecular FormulaC18H13F5N3+
Molecular Weight366.31 g/mol
Exact Mass366.10
IUPAC Name(5R)-5-benzyl-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]3Cc2ccccc2)c(F)c1F
InChIInChI=1S/C18H13F5N3/c19-13-14(20)16(22)18(17(23)15(13)21)26-9-25-11(6-7-12(25)24-26)8-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2/q+1/t11-/m1/s1
InChIKeyIIPISPHGSMIGAA-LLVKDONJSA-N
XLogP3.59
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 53.59
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-benzyl-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-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium (CID 25128593) is (5R)-5-benzyl-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-benzyl-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-benzyl-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]3Cc2ccccc2)c(F)c1F.
What is the InChIKey of (5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The InChIKey is IIPISPHGSMIGAA-LLVKDONJSA-N. The full InChI is InChI=1S/C18H13F5N3/c19-13-14(20)16(22)18(17(23)15(13)21)26-9-25-11(6-7-12(25)24-26)8-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2/q+1/t11-/m1/s1.
What are the key properties of (5R)-5-benzyl-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
(5R)-5-benzyl-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 366.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-benzyl-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 25128593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).