5-tert-butyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)pyridine

C13H18N4 — CID 176965208

IUPAC5-tert-butyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)pyridine
SMILESCCc1nc(-c2ccc(C(C)(C)C)cn2)n[nH]1
InChIInChI=1S/C13H18N4/c1-5-11-15-12(17-16-11)10-7-6-9(8-14-10)13(2,3)4/h6-8H,5H2,1-4H3,(H,15,16,17)
InChIKeyBIHHEEMTGDAWHU-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.73
Rot. Bonds2

About 5-tert-butyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)pyridine

5-tert-butyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)pyridine (PubChem CID 176965208) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 5-tert-butyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)pyridine.

Molecular Properties

Compound Name5-tert-butyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)pyridine
PubChem CID176965208
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name5-tert-butyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)pyridine
SMILESCCc1nc(-c2ccc(C(C)(C)C)cn2)n[nH]1
InChIInChI=1S/C13H18N4/c1-5-11-15-12(17-16-11)10-7-6-9(8-14-10)13(2,3)4/h6-8H,5H2,1-4H3,(H,15,16,17)
InChIKeyBIHHEEMTGDAWHU-UHFFFAOYSA-N
XLogP2.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)pyridine?
The IUPAC name of 5-tert-butyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)pyridine (CID 176965208) is 5-tert-butyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)pyridine.
What is the SMILES notation for 5-tert-butyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)pyridine?
The canonical SMILES for 5-tert-butyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)pyridine is CCc1nc(-c2ccc(C(C)(C)C)cn2)n[nH]1.
What is the InChIKey of 5-tert-butyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)pyridine?
The InChIKey is BIHHEEMTGDAWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-5-11-15-12(17-16-11)10-7-6-9(8-14-10)13(2,3)4/h6-8H,5H2,1-4H3,(H,15,16,17).
What are the key properties of 5-tert-butyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)pyridine?
5-tert-butyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)pyridine has a molecular weight of 230.31 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)pyridine is sourced from PubChem (CID 176965208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).