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

C24H17F5N3O+ — CID 166025016

IUPAC[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)[C@H]1CCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21
InChIInChI=1S/C24H17F5N3O/c25-18-19(26)21(28)23(22(29)20(18)27)32-13-31-16(11-12-17(31)30-32)24(33,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13,16,33H,11-12H2/q+1/t16-/m1/s1
InChIKeyVYGWIZIUNMGOOL-MRXNPFEDSA-N
MW458.41 g/mol
LogP4.28
Rot. Bonds4

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

[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethanol (PubChem CID 166025016) has the molecular formula C24H17F5N3O+ and a molecular weight of 458.41 g/mol. Its IUPAC name is [(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethanol.

Molecular Properties

Compound Name[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethanol
PubChem CID166025016
Molecular FormulaC24H17F5N3O+
Molecular Weight458.41 g/mol
Exact Mass458.13
IUPAC Name[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)[C@H]1CCc2nn(-c3c(F)c(F)c(F)c(F)c3F)c[n+]21
InChIInChI=1S/C24H17F5N3O/c25-18-19(26)21(28)23(22(29)20(18)27)32-13-31-16(11-12-17(31)30-32)24(33,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13,16,33H,11-12H2/q+1/t16-/m1/s1
InChIKeyVYGWIZIUNMGOOL-MRXNPFEDSA-N
XLogP4.28
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethanol?
The IUPAC name of [(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethanol (CID 166025016) is [(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethanol.
What is the SMILES notation for [(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethanol?
The canonical SMILES for [(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethanol is OC(c1ccccc1)(c1ccccc1)[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)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethanol?
The InChIKey is VYGWIZIUNMGOOL-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H17F5N3O/c25-18-19(26)21(28)23(22(29)20(18)27)32-13-31-16(11-12-17(31)30-32)24(33,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13,16,33H,11-12H2/q+1/t16-/m1/s1.
What are the key properties of [(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethanol?
[(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethanol has a molecular weight of 458.41 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]-diphenylmethanol is sourced from PubChem (CID 166025016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).