1-propan-2-yl-3H-1,2,4-triazol-1-ium

C5H10N3+ — CID 58812214

IUPAC1-propan-2-yl-3H-1,2,4-triazol-1-ium
SMILESCC(C)[N+]1=NCN=C1
InChIInChI=1S/C5H10N3/c1-5(2)8-4-6-3-7-8/h4-5H,3H2,1-2H3/q+1
InChIKeyLOYOGYMTJHZOGM-UHFFFAOYSA-N
MW112.16 g/mol
LogP0.86
Rot. Bonds1

About 1-propan-2-yl-3H-1,2,4-triazol-1-ium

1-propan-2-yl-3H-1,2,4-triazol-1-ium (PubChem CID 58812214) has the molecular formula C5H10N3+ and a molecular weight of 112.16 g/mol. Its IUPAC name is 1-propan-2-yl-3H-1,2,4-triazol-1-ium.

Molecular Properties

Compound Name1-propan-2-yl-3H-1,2,4-triazol-1-ium
PubChem CID58812214
Molecular FormulaC5H10N3+
Molecular Weight112.16 g/mol
Exact Mass112.09
IUPAC Name1-propan-2-yl-3H-1,2,4-triazol-1-ium
SMILESCC(C)[N+]1=NCN=C1
InChIInChI=1S/C5H10N3/c1-5(2)8-4-6-3-7-8/h4-5H,3H2,1-2H3/q+1
InChIKeyLOYOGYMTJHZOGM-UHFFFAOYSA-N
XLogP0.86
TPSA27.73 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.16
LogP ≤ 50.86
H-Bond Donors ≤ 50
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 1-propan-2-yl-3H-1,2,4-triazol-1-ium?
The IUPAC name of 1-propan-2-yl-3H-1,2,4-triazol-1-ium (CID 58812214) is 1-propan-2-yl-3H-1,2,4-triazol-1-ium.
What is the SMILES notation for 1-propan-2-yl-3H-1,2,4-triazol-1-ium?
The canonical SMILES for 1-propan-2-yl-3H-1,2,4-triazol-1-ium is CC(C)[N+]1=NCN=C1.
What is the InChIKey of 1-propan-2-yl-3H-1,2,4-triazol-1-ium?
The InChIKey is LOYOGYMTJHZOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N3/c1-5(2)8-4-6-3-7-8/h4-5H,3H2,1-2H3/q+1.
What are the key properties of 1-propan-2-yl-3H-1,2,4-triazol-1-ium?
1-propan-2-yl-3H-1,2,4-triazol-1-ium has a molecular weight of 112.16 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3H-1,2,4-triazol-1-ium is sourced from PubChem (CID 58812214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).