2,4-diphenyl-6-propan-2-yl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium

C22H21N4+ — CID 102094548

IUPAC2,4-diphenyl-6-propan-2-yl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium
SMILESCC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ncn[nH]1
InChIInChI=1S/C22H21N4/c1-16(2)20-13-19(17-9-5-3-6-10-17)14-21(18-11-7-4-8-12-18)26(20)22-23-15-24-25-22/h3-16H,1-2H3,(H,23,24,25)/q+1
InChIKeyYFVPXYJKYUGOJO-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.54
Rot. Bonds4

About 2,4-diphenyl-6-propan-2-yl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium

2,4-diphenyl-6-propan-2-yl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium (PubChem CID 102094548) has the molecular formula C22H21N4+ and a molecular weight of 341.44 g/mol. Its IUPAC name is 2,4-diphenyl-6-propan-2-yl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium.

Molecular Properties

Compound Name2,4-diphenyl-6-propan-2-yl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium
PubChem CID102094548
Molecular FormulaC22H21N4+
Molecular Weight341.44 g/mol
Exact Mass341.18
IUPAC Name2,4-diphenyl-6-propan-2-yl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium
SMILESCC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ncn[nH]1
InChIInChI=1S/C22H21N4/c1-16(2)20-13-19(17-9-5-3-6-10-17)14-21(18-11-7-4-8-12-18)26(20)22-23-15-24-25-22/h3-16H,1-2H3,(H,23,24,25)/q+1
InChIKeyYFVPXYJKYUGOJO-UHFFFAOYSA-N
XLogP4.54
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-phenyl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium
CID 86189828
1-(1H-imidazol-2-yl)-4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium
CID 10862385
4-phenyl-1,2,6-tri(propan-2-yl)pyridin-1-ium
CID 3707188
2-methyl-1,4,6-triphenylpyridin-1-ium
CID 3702073
4-phenyl-2,6-di(propan-2-yl)-1-propylpyridin-1-ium
CID 3723031
carbanide;1-methyl-2,4,6-triphenylpyridin-1-ium
CID 160651520
2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
CID 142748320
3-methyl-5-(2,4,6-triphenylpyridin-1-ium-1-yl)-1,2-thiazole
CID 3337384
4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide chlorate
CID 24993673
2,4-diphenyl-6-propyl-1-(2H-tetrazol-5-yl)pyridin-1-ium
CID 10914805
2-(3,5-diphenylphenyl)-5-[6-(3,5-diphenylphenyl)-3-pyridinyl]pyridine
CID 59629341
4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate
CID 12627150

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-propan-2-yl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium?
The IUPAC name of 2,4-diphenyl-6-propan-2-yl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium (CID 102094548) is 2,4-diphenyl-6-propan-2-yl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium.
What is the SMILES notation for 2,4-diphenyl-6-propan-2-yl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium?
The canonical SMILES for 2,4-diphenyl-6-propan-2-yl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium is CC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ncn[nH]1.
What is the InChIKey of 2,4-diphenyl-6-propan-2-yl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium?
The InChIKey is YFVPXYJKYUGOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N4/c1-16(2)20-13-19(17-9-5-3-6-10-17)14-21(18-11-7-4-8-12-18)26(20)22-23-15-24-25-22/h3-16H,1-2H3,(H,23,24,25)/q+1.
What are the key properties of 2,4-diphenyl-6-propan-2-yl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium?
2,4-diphenyl-6-propan-2-yl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium has a molecular weight of 341.44 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-propan-2-yl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium is sourced from PubChem (CID 102094548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).