4-methyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-triazol-4-ium

C17H18N3+ — CID 134122531

IUPAC4-methyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-triazol-4-ium
SMILESCc1ccc(Cn2c[n+](C)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C17H18N3/c1-14-8-10-15(11-9-14)12-20-13-19(2)17(18-20)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3/q+1
InChIKeyNQSGLBAXGGSGBB-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.73
Rot. Bonds3

About 4-methyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-triazol-4-ium

4-methyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-triazol-4-ium (PubChem CID 134122531) has the molecular formula C17H18N3+ and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-methyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-methyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-triazol-4-ium
PubChem CID134122531
Molecular FormulaC17H18N3+
Molecular Weight264.35 g/mol
Exact Mass264.15
IUPAC Name4-methyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-triazol-4-ium
SMILESCc1ccc(Cn2c[n+](C)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C17H18N3/c1-14-8-10-15(11-9-14)12-20-13-19(2)17(18-20)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3/q+1
InChIKeyNQSGLBAXGGSGBB-UHFFFAOYSA-N
XLogP2.73
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.73
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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Related Compounds

2-methyl-5-[(4-methyl-3-phenyl-1,2,4-triazol-4-ium-1-yl)methyl]pyrimidin-4-amine
CID 134087743
3-(3-chlorophenyl)-1-[(3-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-4-ium
CID 134121280
3-methyl-1-[(4-phenylphenyl)methyl]-1,2,4-triazole
CID 141321265
1,4-dimethyl-3-phenyl-1,2,4-triazol-4-ium
CID 10846099
4-(furan-2-ylmethyl)-3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2396331
1-methyl-3-[(4-methylphenyl)methyl]imidazol-1-ium
CID 21040655
1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
4-[(2-methylphenyl)methyl]-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium
CID 91824723
[1-[[4-(4-methylphenyl)phenyl]methyl]-1,2,4-triazol-3-yl]methanol
CID 90225482
3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126101832
dimethylphosphane;1-methyl-4-phenylbenzene
CID 143300886
1-[(4-bromophenyl)methyl]-4-methyl-3,5-diphenyl-1,2,4-triazol-4-ium tetrafluoroborate
CID 46185907

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-triazol-4-ium?
The IUPAC name of 4-methyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-triazol-4-ium (CID 134122531) is 4-methyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-methyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-triazol-4-ium?
The canonical SMILES for 4-methyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-triazol-4-ium is Cc1ccc(Cn2c[n+](C)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-methyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-triazol-4-ium?
The InChIKey is NQSGLBAXGGSGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N3/c1-14-8-10-15(11-9-14)12-20-13-19(2)17(18-20)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3/q+1.
What are the key properties of 4-methyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-triazol-4-ium?
4-methyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-triazol-4-ium has a molecular weight of 264.35 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 134122531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).