1,4-dimethyl-3-phenyl-1,2,4-triazol-4-ium

C10H12N3+ — CID 10846099

IUPAC1,4-dimethyl-3-phenyl-1,2,4-triazol-4-ium
SMILESCn1c[n+](C)c(-c2ccccc2)n1
InChIInChI=1S/C10H12N3/c1-12-8-13(2)11-10(12)9-6-4-3-5-7-9/h3-8H,1-2H3/q+1
InChIKeyGJBPLNRYVHPGGQ-UHFFFAOYSA-N
MW174.23 g/mol
LogP0.91
Rot. Bonds1

About 1,4-dimethyl-3-phenyl-1,2,4-triazol-4-ium

1,4-dimethyl-3-phenyl-1,2,4-triazol-4-ium (PubChem CID 10846099) has the molecular formula C10H12N3+ and a molecular weight of 174.23 g/mol. Its IUPAC name is 1,4-dimethyl-3-phenyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1,4-dimethyl-3-phenyl-1,2,4-triazol-4-ium
PubChem CID10846099
Molecular FormulaC10H12N3+
Molecular Weight174.23 g/mol
Exact Mass174.10
IUPAC Name1,4-dimethyl-3-phenyl-1,2,4-triazol-4-ium
SMILESCn1c[n+](C)c(-c2ccccc2)n1
InChIInChI=1S/C10H12N3/c1-12-8-13(2)11-10(12)9-6-4-3-5-7-9/h3-8H,1-2H3/q+1
InChIKeyGJBPLNRYVHPGGQ-UHFFFAOYSA-N
XLogP0.91
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,4-dimethyl-3-phenyl-1,2,4-triazol-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chlorophenyl)-1,4-dimethyl-1,2,4-triazol-4-ium
CID 134121284
4-methyl-1-[(4-methylphenyl)methyl]-3-phenyl-1,2,4-triazol-4-ium
CID 134122531
2-methyl-5-[(4-methyl-3-phenyl-1,2,4-triazol-4-ium-1-yl)methyl]pyrimidin-4-amine
CID 134087743
4-ethyl-1-methyl-3-(2-methylphenyl)-1,2,4-triazol-4-ium
CID 123297771
CID 2784556
CID 2784556
1,4-dimethyl-3,6-diphenyl-1,2,4,5-tetrazine
CID 621971
1,1'-biphenyl;molecular hydrogen
CID 173033571
benzene;1,1'-biphenyl;ethane
CID 158550617
1-methyl-4-phenyltriazole
CID 11309663
1-methyl-4-(4-phenylphenyl)pyrazole
CID 135064285
1-methyl-3-(3-phenylphenyl)-1,2,4-triazole
CID 59348213
benzene;tris(1,1'-biphenyl)
CID 162155747

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-3-phenyl-1,2,4-triazol-4-ium?
The IUPAC name of 1,4-dimethyl-3-phenyl-1,2,4-triazol-4-ium (CID 10846099) is 1,4-dimethyl-3-phenyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 1,4-dimethyl-3-phenyl-1,2,4-triazol-4-ium?
The canonical SMILES for 1,4-dimethyl-3-phenyl-1,2,4-triazol-4-ium is Cn1c[n+](C)c(-c2ccccc2)n1.
What is the InChIKey of 1,4-dimethyl-3-phenyl-1,2,4-triazol-4-ium?
The InChIKey is GJBPLNRYVHPGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N3/c1-12-8-13(2)11-10(12)9-6-4-3-5-7-9/h3-8H,1-2H3/q+1.
What are the key properties of 1,4-dimethyl-3-phenyl-1,2,4-triazol-4-ium?
1,4-dimethyl-3-phenyl-1,2,4-triazol-4-ium has a molecular weight of 174.23 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3-phenyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 10846099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).