N,1,4-triphenyl-1,2,4-triazol-4-ium-3-amine

C20H17N4+ — CID 720072

IUPACN,1,4-triphenyl-1,2,4-triazol-4-ium-3-amine
SMILESc1ccc(Nc2nn(-c3ccccc3)c[n+]2-c2ccccc2)cc1
InChIInChI=1S/C20H17N4/c1-4-10-17(11-5-1)21-20-22-24(19-14-8-3-9-15-19)16-23(20)18-12-6-2-7-13-18/h1-16H,(H,21,22)/q+1
InChIKeyVCENNVLGXGBYPH-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.89
Rot. Bonds4

About N,1,4-triphenyl-1,2,4-triazol-4-ium-3-amine

N,1,4-triphenyl-1,2,4-triazol-4-ium-3-amine (PubChem CID 720072) has the molecular formula C20H17N4+ and a molecular weight of 313.38 g/mol. Its IUPAC name is N,1,4-triphenyl-1,2,4-triazol-4-ium-3-amine.

Molecular Properties

Compound NameN,1,4-triphenyl-1,2,4-triazol-4-ium-3-amine
PubChem CID720072
Molecular FormulaC20H17N4+
Molecular Weight313.38 g/mol
Exact Mass313.14
IUPAC NameN,1,4-triphenyl-1,2,4-triazol-4-ium-3-amine
SMILESc1ccc(Nc2nn(-c3ccccc3)c[n+]2-c2ccccc2)cc1
InChIInChI=1S/C20H17N4/c1-4-10-17(11-5-1)21-20-22-24(19-14-8-3-9-15-19)16-23(20)18-12-6-2-7-13-18/h1-16H,(H,21,22)/q+1
InChIKeyVCENNVLGXGBYPH-UHFFFAOYSA-N
XLogP3.89
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N,1,4-triphenyl-1,2,4-triazol-4-ium-3-amine?
The IUPAC name of N,1,4-triphenyl-1,2,4-triazol-4-ium-3-amine (CID 720072) is N,1,4-triphenyl-1,2,4-triazol-4-ium-3-amine.
What is the SMILES notation for N,1,4-triphenyl-1,2,4-triazol-4-ium-3-amine?
The canonical SMILES for N,1,4-triphenyl-1,2,4-triazol-4-ium-3-amine is c1ccc(Nc2nn(-c3ccccc3)c[n+]2-c2ccccc2)cc1.
What is the InChIKey of N,1,4-triphenyl-1,2,4-triazol-4-ium-3-amine?
The InChIKey is VCENNVLGXGBYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N4/c1-4-10-17(11-5-1)21-20-22-24(19-14-8-3-9-15-19)16-23(20)18-12-6-2-7-13-18/h1-16H,(H,21,22)/q+1.
What are the key properties of N,1,4-triphenyl-1,2,4-triazol-4-ium-3-amine?
N,1,4-triphenyl-1,2,4-triazol-4-ium-3-amine has a molecular weight of 313.38 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,1,4-triphenyl-1,2,4-triazol-4-ium-3-amine is sourced from PubChem (CID 720072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).