1-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazol-4-ium iodide

C11H14IN3 — CID 86762317

IUPAC1-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazol-4-ium iodide
SMILESCc1cc(C)cc(-n2c[n+](C)cn2)c1.[I-]
InChIInChI=1S/C11H14N3.HI/c1-9-4-10(2)6-11(5-9)14-8-13(3)7-12-14;/h4-8H,1-3H3;1H/q+1;/p-1
InChIKeyNOUQBAFSJZQCEJ-UHFFFAOYSA-M
MW315.16 g/mol
LogP-1.68
Rot. Bonds1

About 1-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazol-4-ium iodide

1-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazol-4-ium iodide (PubChem CID 86762317) has the molecular formula C11H14IN3 and a molecular weight of 315.16 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazol-4-ium iodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazol-4-ium iodide
PubChem CID86762317
Molecular FormulaC11H14IN3
Molecular Weight315.16 g/mol
Exact Mass315.02
IUPAC Name1-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazol-4-ium iodide
SMILESCc1cc(C)cc(-n2c[n+](C)cn2)c1.[I-]
InChIInChI=1S/C11H14N3.HI/c1-9-4-10(2)6-11(5-9)14-8-13(3)7-12-14;/h4-8H,1-3H3;1H/q+1;/p-1
InChIKeyNOUQBAFSJZQCEJ-UHFFFAOYSA-M
XLogP-1.68
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 5-1.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazol-4-ium iodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazol-4-ium iodide (CID 86762317) is 1-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazol-4-ium iodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazol-4-ium iodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazol-4-ium iodide is Cc1cc(C)cc(-n2c[n+](C)cn2)c1.[I-].
What is the InChIKey of 1-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazol-4-ium iodide?
The InChIKey is NOUQBAFSJZQCEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14N3.HI/c1-9-4-10(2)6-11(5-9)14-8-13(3)7-12-14;/h4-8H,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazol-4-ium iodide?
1-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazol-4-ium iodide has a molecular weight of 315.16 g/mol, XLogP of -1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-4-methyl-1,2,4-triazol-4-ium iodide is sourced from PubChem (CID 86762317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).