2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol

C4H9N4O+ — CID 67001198

IUPAC2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol
SMILESN[n+]1cnn(CCO)c1
InChIInChI=1S/C4H9N4O/c5-7-3-6-8(4-7)1-2-9/h3-4,9H,1-2,5H2/q+1
InChIKeyDEXIPUCLKAZJPV-UHFFFAOYSA-N
MW129.14 g/mol
LogP-2.12
Rot. Bonds2

About 2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol

2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol (PubChem CID 67001198) has the molecular formula C4H9N4O+ and a molecular weight of 129.14 g/mol. Its IUPAC name is 2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol.

Molecular Properties

Compound Name2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol
PubChem CID67001198
Molecular FormulaC4H9N4O+
Molecular Weight129.14 g/mol
Exact Mass129.08
IUPAC Name2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol
SMILESN[n+]1cnn(CCO)c1
InChIInChI=1S/C4H9N4O/c5-7-3-6-8(4-7)1-2-9/h3-4,9H,1-2,5H2/q+1
InChIKeyDEXIPUCLKAZJPV-UHFFFAOYSA-N
XLogP-2.12
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.14
LogP ≤ 5-2.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol?
The IUPAC name of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol (CID 67001198) is 2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol.
What is the SMILES notation for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol?
The canonical SMILES for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol is N[n+]1cnn(CCO)c1.
What is the InChIKey of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol?
The InChIKey is DEXIPUCLKAZJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N4O/c5-7-3-6-8(4-7)1-2-9/h3-4,9H,1-2,5H2/q+1.
What are the key properties of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol?
2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol has a molecular weight of 129.14 g/mol, XLogP of -2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)ethanol is sourced from PubChem (CID 67001198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).