3-tert-butyl-7-(2,3,3-trimethylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-7-ium

C16H27N4+ — CID 58465369

IUPAC3-tert-butyl-7-(2,3,3-trimethylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-7-ium
SMILESCC(C)(C)c1nnc2c[n+](C(C)(C)C(C)(C)C)ccn12
InChIInChI=1S/C16H27N4/c1-14(2,3)13-18-17-12-11-19(9-10-20(12)13)16(7,8)15(4,5)6/h9-11H,1-8H3/q+1
InChIKeyHXTKYCNELFWEGM-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.10
Rot. Bonds1

About 3-tert-butyl-7-(2,3,3-trimethylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-7-ium

3-tert-butyl-7-(2,3,3-trimethylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-7-ium (PubChem CID 58465369) has the molecular formula C16H27N4+ and a molecular weight of 275.42 g/mol. Its IUPAC name is 3-tert-butyl-7-(2,3,3-trimethylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-7-ium.

Molecular Properties

Compound Name3-tert-butyl-7-(2,3,3-trimethylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-7-ium
PubChem CID58465369
Molecular FormulaC16H27N4+
Molecular Weight275.42 g/mol
Exact Mass275.22
IUPAC Name3-tert-butyl-7-(2,3,3-trimethylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-7-ium
SMILESCC(C)(C)c1nnc2c[n+](C(C)(C)C(C)(C)C)ccn12
InChIInChI=1S/C16H27N4/c1-14(2,3)13-18-17-12-11-19(9-10-20(12)13)16(7,8)15(4,5)6/h9-11H,1-8H3/q+1
InChIKeyHXTKYCNELFWEGM-UHFFFAOYSA-N
XLogP3.10
TPSA34.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.10
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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Related Compounds

3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 83641424
3-tert-butyl-7-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-amine
CID 82061173
2-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)acetaldehyde
CID 83887597
3-tert-butyl-[1,2,4]triazolo[4,3-a]pyrimidine
CID 59825854
2-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine
CID 115428038
1-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)ethanamine
CID 83866552
3-tert-butyl-8-chloro-[1,2,4]triazolo[4,3-a]pyridine
CID 15754777
1-(3-tert-butyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidine-4-carboxamide
CID 171326333
3-tert-butyl-8-methoxy-[1,2,4]triazolo[4,3-a]pyridine
CID 117145572
3-tert-butyl-5-chloro-[1,2,4]triazolo[4,3-a]pyrazine
CID 81442369
3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 58074730
2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)butan-1-amine
CID 115430482

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-(2,3,3-trimethylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-7-ium?
The IUPAC name of 3-tert-butyl-7-(2,3,3-trimethylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-7-ium (CID 58465369) is 3-tert-butyl-7-(2,3,3-trimethylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-7-ium.
What is the SMILES notation for 3-tert-butyl-7-(2,3,3-trimethylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-7-ium?
The canonical SMILES for 3-tert-butyl-7-(2,3,3-trimethylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-7-ium is CC(C)(C)c1nnc2c[n+](C(C)(C)C(C)(C)C)ccn12.
What is the InChIKey of 3-tert-butyl-7-(2,3,3-trimethylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-7-ium?
The InChIKey is HXTKYCNELFWEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N4/c1-14(2,3)13-18-17-12-11-19(9-10-20(12)13)16(7,8)15(4,5)6/h9-11H,1-8H3/q+1.
What are the key properties of 3-tert-butyl-7-(2,3,3-trimethylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-7-ium?
3-tert-butyl-7-(2,3,3-trimethylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-7-ium has a molecular weight of 275.42 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-(2,3,3-trimethylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-7-ium is sourced from PubChem (CID 58465369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).