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

C9H11N4+ — CID 4245910

IUPAC1-benzyl-1,2,4-triazol-4-ium-4-amine
SMILESN[n+]1cnn(Cc2ccccc2)c1
InChIInChI=1S/C9H11N4/c10-12-7-11-13(8-12)6-9-4-2-1-3-5-9/h1-5,7-8H,6,10H2/q+1
InChIKeyMZZHPMYCXKSQDX-UHFFFAOYSA-N
MW175.22 g/mol
LogP-0.07
Rot. Bonds2

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

1-benzyl-1,2,4-triazol-4-ium-4-amine (PubChem CID 4245910) has the molecular formula C9H11N4+ and a molecular weight of 175.22 g/mol. Its IUPAC name is 1-benzyl-1,2,4-triazol-4-ium-4-amine.

Molecular Properties

Compound Name1-benzyl-1,2,4-triazol-4-ium-4-amine
PubChem CID4245910
Molecular FormulaC9H11N4+
Molecular Weight175.22 g/mol
Exact Mass175.10
IUPAC Name1-benzyl-1,2,4-triazol-4-ium-4-amine
SMILESN[n+]1cnn(Cc2ccccc2)c1
InChIInChI=1S/C9H11N4/c10-12-7-11-13(8-12)6-9-4-2-1-3-5-9/h1-5,7-8H,6,10H2/q+1
InChIKeyMZZHPMYCXKSQDX-UHFFFAOYSA-N
XLogP-0.07
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.22
LogP ≤ 5-0.07
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 1-benzyl-1,2,4-triazol-4-ium-4-amine?
The IUPAC name of 1-benzyl-1,2,4-triazol-4-ium-4-amine (CID 4245910) is 1-benzyl-1,2,4-triazol-4-ium-4-amine.
What is the SMILES notation for 1-benzyl-1,2,4-triazol-4-ium-4-amine?
The canonical SMILES for 1-benzyl-1,2,4-triazol-4-ium-4-amine is N[n+]1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-1,2,4-triazol-4-ium-4-amine?
The InChIKey is MZZHPMYCXKSQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N4/c10-12-7-11-13(8-12)6-9-4-2-1-3-5-9/h1-5,7-8H,6,10H2/q+1.
What are the key properties of 1-benzyl-1,2,4-triazol-4-ium-4-amine?
1-benzyl-1,2,4-triazol-4-ium-4-amine has a molecular weight of 175.22 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,2,4-triazol-4-ium-4-amine is sourced from PubChem (CID 4245910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).