7-tert-butyl-8aH-[1,2,4]triazolo[4,3-a]pyridin-4-ium

C10H14N3+ — CID 165374320

IUPAC7-tert-butyl-8aH-[1,2,4]triazolo[4,3-a]pyridin-4-ium
SMILESCC(C)(C)C1=CC2N=NC=[N+]2C=C1
InChIInChI=1S/C10H14N3/c1-10(2,3)8-4-5-13-7-11-12-9(13)6-8/h4-7,9H,1-3H3/q+1
InChIKeyXRJDHBJSSXQGAY-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.32
Rot. Bonds

About 7-tert-butyl-8aH-[1,2,4]triazolo[4,3-a]pyridin-4-ium

7-tert-butyl-8aH-[1,2,4]triazolo[4,3-a]pyridin-4-ium (PubChem CID 165374320) has the molecular formula C10H14N3+ and a molecular weight of 176.24 g/mol. Its IUPAC name is 7-tert-butyl-8aH-[1,2,4]triazolo[4,3-a]pyridin-4-ium.

Molecular Properties

Compound Name7-tert-butyl-8aH-[1,2,4]triazolo[4,3-a]pyridin-4-ium
PubChem CID165374320
Molecular FormulaC10H14N3+
Molecular Weight176.24 g/mol
Exact Mass176.12
IUPAC Name7-tert-butyl-8aH-[1,2,4]triazolo[4,3-a]pyridin-4-ium
SMILESCC(C)(C)C1=CC2N=NC=[N+]2C=C1
InChIInChI=1S/C10H14N3/c1-10(2,3)8-4-5-13-7-11-12-9(13)6-8/h4-7,9H,1-3H3/q+1
InChIKeyXRJDHBJSSXQGAY-UHFFFAOYSA-N
XLogP2.32
TPSA27.73 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.32
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 7-tert-butyl-8aH-[1,2,4]triazolo[4,3-a]pyridin-4-ium?
The IUPAC name of 7-tert-butyl-8aH-[1,2,4]triazolo[4,3-a]pyridin-4-ium (CID 165374320) is 7-tert-butyl-8aH-[1,2,4]triazolo[4,3-a]pyridin-4-ium.
What is the SMILES notation for 7-tert-butyl-8aH-[1,2,4]triazolo[4,3-a]pyridin-4-ium?
The canonical SMILES for 7-tert-butyl-8aH-[1,2,4]triazolo[4,3-a]pyridin-4-ium is CC(C)(C)C1=CC2N=NC=[N+]2C=C1.
What is the InChIKey of 7-tert-butyl-8aH-[1,2,4]triazolo[4,3-a]pyridin-4-ium?
The InChIKey is XRJDHBJSSXQGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N3/c1-10(2,3)8-4-5-13-7-11-12-9(13)6-8/h4-7,9H,1-3H3/q+1.
What are the key properties of 7-tert-butyl-8aH-[1,2,4]triazolo[4,3-a]pyridin-4-ium?
7-tert-butyl-8aH-[1,2,4]triazolo[4,3-a]pyridin-4-ium has a molecular weight of 176.24 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-8aH-[1,2,4]triazolo[4,3-a]pyridin-4-ium is sourced from PubChem (CID 165374320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).