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

C15H20N3+ — CID 78120570

IUPAC5-(2-methylpropyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
SMILESCC(C)CC1CCc2nn(-c3ccccc3)c[n+]21
InChIInChI=1S/C15H20N3/c1-12(2)10-14-8-9-15-16-18(11-17(14)15)13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3/q+1
InChIKeyGTIINBBNGCUPEW-UHFFFAOYSA-N
MW242.35 g/mol
LogP2.69
Rot. Bonds3

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

5-(2-methylpropyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium (PubChem CID 78120570) has the molecular formula C15H20N3+ and a molecular weight of 242.35 g/mol. Its IUPAC name is 5-(2-methylpropyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium.

Molecular Properties

Compound Name5-(2-methylpropyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
PubChem CID78120570
Molecular FormulaC15H20N3+
Molecular Weight242.35 g/mol
Exact Mass242.17
IUPAC Name5-(2-methylpropyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium
SMILESCC(C)CC1CCc2nn(-c3ccccc3)c[n+]21
InChIInChI=1S/C15H20N3/c1-12(2)10-14-8-9-15-16-18(11-17(14)15)13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3/q+1
InChIKeyGTIINBBNGCUPEW-UHFFFAOYSA-N
XLogP2.69
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 52.69
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 5-(2-methylpropyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The IUPAC name of 5-(2-methylpropyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium (CID 78120570) is 5-(2-methylpropyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium.
What is the SMILES notation for 5-(2-methylpropyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The canonical SMILES for 5-(2-methylpropyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium is CC(C)CC1CCc2nn(-c3ccccc3)c[n+]21.
What is the InChIKey of 5-(2-methylpropyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
The InChIKey is GTIINBBNGCUPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N3/c1-12(2)10-14-8-9-15-16-18(11-17(14)15)13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3/q+1.
What are the key properties of 5-(2-methylpropyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium?
5-(2-methylpropyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium has a molecular weight of 242.35 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium is sourced from PubChem (CID 78120570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).