1H-1,2,4-triazol-4-ium-4-amine

C2H5N4+ — CID 19712407

IUPAC1H-1,2,4-triazol-4-ium-4-amine
SMILESN[n+]1cn[nH]c1
InChIInChI=1S/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2/p+1
InChIKeyFMCUPJKTGNBGEC-UHFFFAOYSA-O
MW85.09 g/mol
LogP-1.59
Rot. Bonds

About 1H-1,2,4-triazol-4-ium-4-amine

1H-1,2,4-triazol-4-ium-4-amine (PubChem CID 19712407) has the molecular formula C2H5N4+ and a molecular weight of 85.09 g/mol. Its IUPAC name is 1H-1,2,4-triazol-4-ium-4-amine.

Molecular Properties

Compound Name1H-1,2,4-triazol-4-ium-4-amine
PubChem CID19712407
Molecular FormulaC2H5N4+
Molecular Weight85.09 g/mol
Exact Mass85.05
IUPAC Name1H-1,2,4-triazol-4-ium-4-amine
SMILESN[n+]1cn[nH]c1
InChIInChI=1S/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2/p+1
InChIKeyFMCUPJKTGNBGEC-UHFFFAOYSA-O
XLogP-1.59
TPSA58.58 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.09
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
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 1H-1,2,4-triazol-4-ium-4-amine?
The IUPAC name of 1H-1,2,4-triazol-4-ium-4-amine (CID 19712407) is 1H-1,2,4-triazol-4-ium-4-amine.
What is the SMILES notation for 1H-1,2,4-triazol-4-ium-4-amine?
The canonical SMILES for 1H-1,2,4-triazol-4-ium-4-amine is N[n+]1cn[nH]c1.
What is the InChIKey of 1H-1,2,4-triazol-4-ium-4-amine?
The InChIKey is FMCUPJKTGNBGEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2/p+1.
What are the key properties of 1H-1,2,4-triazol-4-ium-4-amine?
1H-1,2,4-triazol-4-ium-4-amine has a molecular weight of 85.09 g/mol, XLogP of -1.59, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,2,4-triazol-4-ium-4-amine is sourced from PubChem (CID 19712407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).