1,4-dibenzyl-1,2,4-triazol-4-ium chloride

C16H16ClN3 — CID 14147175

IUPAC1,4-dibenzyl-1,2,4-triazol-4-ium chloride
SMILES[Cl-].c1ccc(Cn2c[n+](Cc3ccccc3)cn2)cc1
InChIInChI=1S/C16H16N3.ClH/c1-3-7-15(8-4-1)11-18-13-17-19(14-18)12-16-9-5-2-6-10-16;/h1-10,13-14H,11-12H2;1H/q+1;/p-1
InChIKeyRYGOPEFOOOBVLA-UHFFFAOYSA-M
MW285.78 g/mol
LogP-0.73
Rot. Bonds4

About 1,4-dibenzyl-1,2,4-triazol-4-ium chloride

1,4-dibenzyl-1,2,4-triazol-4-ium chloride (PubChem CID 14147175) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 1,4-dibenzyl-1,2,4-triazol-4-ium chloride.

Molecular Properties

Compound Name1,4-dibenzyl-1,2,4-triazol-4-ium chloride
PubChem CID14147175
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name1,4-dibenzyl-1,2,4-triazol-4-ium chloride
SMILES[Cl-].c1ccc(Cn2c[n+](Cc3ccccc3)cn2)cc1
InChIInChI=1S/C16H16N3.ClH/c1-3-7-15(8-4-1)11-18-13-17-19(14-18)12-16-9-5-2-6-10-16;/h1-10,13-14H,11-12H2;1H/q+1;/p-1
InChIKeyRYGOPEFOOOBVLA-UHFFFAOYSA-M
XLogP-0.73
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 5-0.73
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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Frequently Asked Questions

What is the IUPAC name of 1,4-dibenzyl-1,2,4-triazol-4-ium chloride?
The IUPAC name of 1,4-dibenzyl-1,2,4-triazol-4-ium chloride (CID 14147175) is 1,4-dibenzyl-1,2,4-triazol-4-ium chloride.
What is the SMILES notation for 1,4-dibenzyl-1,2,4-triazol-4-ium chloride?
The canonical SMILES for 1,4-dibenzyl-1,2,4-triazol-4-ium chloride is [Cl-].c1ccc(Cn2c[n+](Cc3ccccc3)cn2)cc1.
What is the InChIKey of 1,4-dibenzyl-1,2,4-triazol-4-ium chloride?
The InChIKey is RYGOPEFOOOBVLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N3.ClH/c1-3-7-15(8-4-1)11-18-13-17-19(14-18)12-16-9-5-2-6-10-16;/h1-10,13-14H,11-12H2;1H/q+1;/p-1.
What are the key properties of 1,4-dibenzyl-1,2,4-triazol-4-ium chloride?
1,4-dibenzyl-1,2,4-triazol-4-ium chloride has a molecular weight of 285.78 g/mol, XLogP of -0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibenzyl-1,2,4-triazol-4-ium chloride is sourced from PubChem (CID 14147175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).