1-[(2,5-diphenyl-1,2,4-triazol-3-yl)methyl]pyridin-1-ium perchlorate

C20H17ClN4O4 — CID 71321866

IUPAC1-[(2,5-diphenyl-1,2,4-triazol-3-yl)methyl]pyridin-1-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2nc(C[n+]3ccccc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H17N4.ClHO4/c1-4-10-17(11-5-1)20-21-19(16-23-14-8-3-9-15-23)24(22-20)18-12-6-2-7-13-18;2-1(3,4)5/h1-15H,16H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyBZIOSQXDBXUKFN-UHFFFAOYSA-M
MW412.83 g/mol
LogP-1.49
Rot. Bonds4

About 1-[(2,5-diphenyl-1,2,4-triazol-3-yl)methyl]pyridin-1-ium perchlorate

1-[(2,5-diphenyl-1,2,4-triazol-3-yl)methyl]pyridin-1-ium perchlorate (PubChem CID 71321866) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is 1-[(2,5-diphenyl-1,2,4-triazol-3-yl)methyl]pyridin-1-ium perchlorate.

Molecular Properties

Compound Name1-[(2,5-diphenyl-1,2,4-triazol-3-yl)methyl]pyridin-1-ium perchlorate
PubChem CID71321866
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name1-[(2,5-diphenyl-1,2,4-triazol-3-yl)methyl]pyridin-1-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2nc(C[n+]3ccccc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H17N4.ClHO4/c1-4-10-17(11-5-1)20-21-19(16-23-14-8-3-9-15-23)24(22-20)18-12-6-2-7-13-18;2-1(3,4)5/h1-15H,16H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyBZIOSQXDBXUKFN-UHFFFAOYSA-M
XLogP-1.49
TPSA126.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 5-1.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(2,5-diphenyl-1,2,4-triazol-3-yl)methyl]pyridin-1-ium perchlorate?
The IUPAC name of 1-[(2,5-diphenyl-1,2,4-triazol-3-yl)methyl]pyridin-1-ium perchlorate (CID 71321866) is 1-[(2,5-diphenyl-1,2,4-triazol-3-yl)methyl]pyridin-1-ium perchlorate.
What is the SMILES notation for 1-[(2,5-diphenyl-1,2,4-triazol-3-yl)methyl]pyridin-1-ium perchlorate?
The canonical SMILES for 1-[(2,5-diphenyl-1,2,4-triazol-3-yl)methyl]pyridin-1-ium perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2nc(C[n+]3ccccc3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 1-[(2,5-diphenyl-1,2,4-triazol-3-yl)methyl]pyridin-1-ium perchlorate?
The InChIKey is BZIOSQXDBXUKFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17N4.ClHO4/c1-4-10-17(11-5-1)20-21-19(16-23-14-8-3-9-15-23)24(22-20)18-12-6-2-7-13-18;2-1(3,4)5/h1-15H,16H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-[(2,5-diphenyl-1,2,4-triazol-3-yl)methyl]pyridin-1-ium perchlorate?
1-[(2,5-diphenyl-1,2,4-triazol-3-yl)methyl]pyridin-1-ium perchlorate has a molecular weight of 412.83 g/mol, XLogP of -1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-diphenyl-1,2,4-triazol-3-yl)methyl]pyridin-1-ium perchlorate is sourced from PubChem (CID 71321866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).