2,6-dimethyl-4-phenyl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium

C15H15N4+ — CID 86189828

IUPAC2,6-dimethyl-4-phenyl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1-c1ncn[nH]1
InChIInChI=1S/C15H15N4/c1-11-8-14(13-6-4-3-5-7-13)9-12(2)19(11)15-16-10-17-18-15/h3-10H,1-2H3,(H,16,17,18)/q+1
InChIKeyLDZVKGVFHRIMGI-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.37
Rot. Bonds2

About 2,6-dimethyl-4-phenyl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium

2,6-dimethyl-4-phenyl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium (PubChem CID 86189828) has the molecular formula C15H15N4+ and a molecular weight of 251.31 g/mol. Its IUPAC name is 2,6-dimethyl-4-phenyl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium.

Molecular Properties

Compound Name2,6-dimethyl-4-phenyl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium
PubChem CID86189828
Molecular FormulaC15H15N4+
Molecular Weight251.31 g/mol
Exact Mass251.13
IUPAC Name2,6-dimethyl-4-phenyl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1-c1ncn[nH]1
InChIInChI=1S/C15H15N4/c1-11-8-14(13-6-4-3-5-7-13)9-12(2)19(11)15-16-10-17-18-15/h3-10H,1-2H3,(H,16,17,18)/q+1
InChIKeyLDZVKGVFHRIMGI-UHFFFAOYSA-N
XLogP2.37
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.37
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

2,4-diphenyl-6-propan-2-yl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium
CID 102094548
2,6-dimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyridin-1-ium
CID 168892681
2-methyl-1,4,6-triphenylpyridin-1-ium
CID 3702073
2,6-dimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyridin-1-ium tetrafluoroborate
CID 169409962
N-methyl-N-(4-phenylphenyl)-1H-1,2,4-triazol-5-amine;hydrochloride
CID 67163109
ethane;1,3,5-triphenylbenzene
CID 142123051
2,6-dimethyl-4-phenyl-1-propylpyridin-1-ium
CID 15193545
5-(2-phenylphenyl)-1H-1,2,4-triazole
CID 141114745
4,9,14,19,24-pentakis-phenylhexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(26),2(30),3,5,7(29),8,10,12(28),13,15,17,19,21(27),22,24-pentadecaene
CID 177480216
1,3,5-triphenylbenzene
CID 158331433
5-[4-tert-butyl-3-(4-phenylphenyl)phenyl]-1H-1,2,4-triazole
CID 150662975
1-(3,5-diphenylphenyl)-3-methyl-5-phenylbenzene
CID 123422549

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-phenyl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium?
The IUPAC name of 2,6-dimethyl-4-phenyl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium (CID 86189828) is 2,6-dimethyl-4-phenyl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium.
What is the SMILES notation for 2,6-dimethyl-4-phenyl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium?
The canonical SMILES for 2,6-dimethyl-4-phenyl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium is Cc1cc(-c2ccccc2)cc(C)[n+]1-c1ncn[nH]1.
What is the InChIKey of 2,6-dimethyl-4-phenyl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium?
The InChIKey is LDZVKGVFHRIMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N4/c1-11-8-14(13-6-4-3-5-7-13)9-12(2)19(11)15-16-10-17-18-15/h3-10H,1-2H3,(H,16,17,18)/q+1.
What are the key properties of 2,6-dimethyl-4-phenyl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium?
2,6-dimethyl-4-phenyl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium has a molecular weight of 251.31 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-phenyl-1-(1H-1,2,4-triazol-5-yl)pyridin-1-ium is sourced from PubChem (CID 86189828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).