1-benzyl-3-methyltriazol-3-ium iodide

C10H12IN3 — CID 46846144

IUPAC1-benzyl-3-methyltriazol-3-ium iodide
SMILESC[n+]1ccn(Cc2ccccc2)n1.[I-]
InChIInChI=1S/C10H12N3.HI/c1-12-7-8-13(11-12)9-10-5-3-2-4-6-10;/h2-8H,9H2,1H3;1H/q+1;/p-1
InChIKeyYVSITBCUTSXBTF-UHFFFAOYSA-M
MW301.13 g/mol
LogP-2.24
Rot. Bonds2

About 1-benzyl-3-methyltriazol-3-ium iodide

1-benzyl-3-methyltriazol-3-ium iodide (PubChem CID 46846144) has the molecular formula C10H12IN3 and a molecular weight of 301.13 g/mol. Its IUPAC name is 1-benzyl-3-methyltriazol-3-ium iodide.

Molecular Properties

Compound Name1-benzyl-3-methyltriazol-3-ium iodide
PubChem CID46846144
Molecular FormulaC10H12IN3
Molecular Weight301.13 g/mol
Exact Mass301.01
IUPAC Name1-benzyl-3-methyltriazol-3-ium iodide
SMILESC[n+]1ccn(Cc2ccccc2)n1.[I-]
InChIInChI=1S/C10H12N3.HI/c1-12-7-8-13(11-12)9-10-5-3-2-4-6-10;/h2-8H,9H2,1H3;1H/q+1;/p-1
InChIKeyYVSITBCUTSXBTF-UHFFFAOYSA-M
XLogP-2.24
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 5-2.24
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-benzyl-3-methyltriazol-3-ium iodide?
The IUPAC name of 1-benzyl-3-methyltriazol-3-ium iodide (CID 46846144) is 1-benzyl-3-methyltriazol-3-ium iodide.
What is the SMILES notation for 1-benzyl-3-methyltriazol-3-ium iodide?
The canonical SMILES for 1-benzyl-3-methyltriazol-3-ium iodide is C[n+]1ccn(Cc2ccccc2)n1.[I-].
What is the InChIKey of 1-benzyl-3-methyltriazol-3-ium iodide?
The InChIKey is YVSITBCUTSXBTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N3.HI/c1-12-7-8-13(11-12)9-10-5-3-2-4-6-10;/h2-8H,9H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-3-methyltriazol-3-ium iodide?
1-benzyl-3-methyltriazol-3-ium iodide has a molecular weight of 301.13 g/mol, XLogP of -2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyltriazol-3-ium iodide is sourced from PubChem (CID 46846144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).