1-propan-2-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-1-ium

C13H19N4+ — CID 58555181

IUPAC1-propan-2-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-1-ium
SMILESCC(C)n1ncnc1-c1cccc[n+]1C(C)C
InChIInChI=1S/C13H19N4/c1-10(2)16-8-6-5-7-12(16)13-14-9-15-17(13)11(3)4/h5-11H,1-4H3/q+1
InChIKeyBFNDMMZILRENIO-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.39
Rot. Bonds3

About 1-propan-2-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-1-ium

1-propan-2-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-1-ium (PubChem CID 58555181) has the molecular formula C13H19N4+ and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-propan-2-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-propan-2-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-1-ium
PubChem CID58555181
Molecular FormulaC13H19N4+
Molecular Weight231.32 g/mol
Exact Mass231.16
IUPAC Name1-propan-2-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-1-ium
SMILESCC(C)n1ncnc1-c1cccc[n+]1C(C)C
InChIInChI=1S/C13H19N4/c1-10(2)16-8-6-5-7-12(16)13-14-9-15-17(13)11(3)4/h5-11H,1-4H3/q+1
InChIKeyBFNDMMZILRENIO-UHFFFAOYSA-N
XLogP2.39
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
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-propan-2-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-1-ium?
The IUPAC name of 1-propan-2-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-1-ium (CID 58555181) is 1-propan-2-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-1-ium.
What is the SMILES notation for 1-propan-2-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-1-ium?
The canonical SMILES for 1-propan-2-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-1-ium is CC(C)n1ncnc1-c1cccc[n+]1C(C)C.
What is the InChIKey of 1-propan-2-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-1-ium?
The InChIKey is BFNDMMZILRENIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N4/c1-10(2)16-8-6-5-7-12(16)13-14-9-15-17(13)11(3)4/h5-11H,1-4H3/q+1.
What are the key properties of 1-propan-2-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-1-ium?
1-propan-2-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-1-ium has a molecular weight of 231.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridin-1-ium is sourced from PubChem (CID 58555181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).