1-cyclopentyl-2-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-2-ium

C21H23N4+ — CID 140932386

IUPAC1-cyclopentyl-2-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-2-ium
SMILESCc1ccccc1-n1c2nc3ccccc3n2c(C2CCCC2)[n+]1C
InChIInChI=1S/C21H23N4/c1-15-9-3-7-13-18(15)25-21-22-17-12-6-8-14-19(17)24(21)20(23(25)2)16-10-4-5-11-16/h3,6-9,12-14,16H,4-5,10-11H2,1-2H3/q+1
InChIKeyJKVFQSGCVIVRSN-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.07
Rot. Bonds2

About 1-cyclopentyl-2-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-2-ium

1-cyclopentyl-2-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-2-ium (PubChem CID 140932386) has the molecular formula C21H23N4+ and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-cyclopentyl-2-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-2-ium.

Molecular Properties

Compound Name1-cyclopentyl-2-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-2-ium
PubChem CID140932386
Molecular FormulaC21H23N4+
Molecular Weight331.44 g/mol
Exact Mass331.19
IUPAC Name1-cyclopentyl-2-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-2-ium
SMILESCc1ccccc1-n1c2nc3ccccc3n2c(C2CCCC2)[n+]1C
InChIInChI=1S/C21H23N4/c1-15-9-3-7-13-18(15)25-21-22-17-12-6-8-14-19(17)24(21)20(23(25)2)16-10-4-5-11-16/h3,6-9,12-14,16H,4-5,10-11H2,1-2H3/q+1
InChIKeyJKVFQSGCVIVRSN-UHFFFAOYSA-N
XLogP4.07
TPSA26.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-cyclopentyl-2-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-2-ium?
The IUPAC name of 1-cyclopentyl-2-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-2-ium (CID 140932386) is 1-cyclopentyl-2-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-2-ium.
What is the SMILES notation for 1-cyclopentyl-2-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-2-ium?
The canonical SMILES for 1-cyclopentyl-2-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-2-ium is Cc1ccccc1-n1c2nc3ccccc3n2c(C2CCCC2)[n+]1C.
What is the InChIKey of 1-cyclopentyl-2-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-2-ium?
The InChIKey is JKVFQSGCVIVRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N4/c1-15-9-3-7-13-18(15)25-21-22-17-12-6-8-14-19(17)24(21)20(23(25)2)16-10-4-5-11-16/h3,6-9,12-14,16H,4-5,10-11H2,1-2H3/q+1.
What are the key properties of 1-cyclopentyl-2-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-2-ium?
1-cyclopentyl-2-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-2-ium has a molecular weight of 331.44 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-methyl-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]benzimidazol-2-ium is sourced from PubChem (CID 140932386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).