(5S)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium

C17H16N3+ — CID 166595054

IUPAC(5S)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
SMILESc1ccc([C@@H]2CCc3nn(-c4ccccc4)c[n+]32)cc1
InChIInChI=1S/C17H16N3/c1-3-7-14(8-4-1)16-11-12-17-18-20(13-19(16)17)15-9-5-2-6-10-15/h1-10,13,16H,11-12H2/q+1/t16-/m0/s1
InChIKeyLKPWYRULUIRHMC-INIZCTEOSA-N
MW262.34 g/mol
LogP2.70
Rot. Bonds2

About (5S)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium

(5S)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium (PubChem CID 166595054) has the molecular formula C17H16N3+ and a molecular weight of 262.34 g/mol. Its IUPAC name is (5S)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium.

Molecular Properties

Compound Name(5S)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
PubChem CID166595054
Molecular FormulaC17H16N3+
Molecular Weight262.34 g/mol
Exact Mass262.13
IUPAC Name(5S)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
SMILESc1ccc([C@@H]2CCc3nn(-c4ccccc4)c[n+]32)cc1
InChIInChI=1S/C17H16N3/c1-3-7-14(8-4-1)16-11-12-17-18-20(13-19(16)17)15-9-5-2-6-10-15/h1-10,13,16H,11-12H2/q+1/t16-/m0/s1
InChIKeyLKPWYRULUIRHMC-INIZCTEOSA-N
XLogP2.70
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The IUPAC name of (5S)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium (CID 166595054) is (5S)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium.
What is the SMILES notation for (5S)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The canonical SMILES for (5S)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium is c1ccc([C@@H]2CCc3nn(-c4ccccc4)c[n+]32)cc1.
What is the InChIKey of (5S)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The InChIKey is LKPWYRULUIRHMC-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16N3/c1-3-7-14(8-4-1)16-11-12-17-18-20(13-19(16)17)15-9-5-2-6-10-15/h1-10,13,16H,11-12H2/q+1/t16-/m0/s1.
What are the key properties of (5S)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
(5S)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium has a molecular weight of 262.34 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,5-diphenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium is sourced from PubChem (CID 166595054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).