2-propan-2-yl-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine

C12H13F3N4 — CID 58439236

IUPAC2-propan-2-yl-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine
SMILESCC(C)c1ncc(Cn2nccn2)cc1C(F)(F)F
InChIInChI=1S/C12H13F3N4/c1-8(2)11-10(12(13,14)15)5-9(6-16-11)7-19-17-3-4-18-19/h3-6,8H,7H2,1-2H3
InChIKeyIRGQEJVLBPDLLI-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.86
Rot. Bonds3

About 2-propan-2-yl-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine

2-propan-2-yl-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine (PubChem CID 58439236) has the molecular formula C12H13F3N4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 2-propan-2-yl-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-propan-2-yl-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine
PubChem CID58439236
Molecular FormulaC12H13F3N4
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name2-propan-2-yl-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine
SMILESCC(C)c1ncc(Cn2nccn2)cc1C(F)(F)F
InChIInChI=1S/C12H13F3N4/c1-8(2)11-10(12(13,14)15)5-9(6-16-11)7-19-17-3-4-18-19/h3-6,8H,7H2,1-2H3
InChIKeyIRGQEJVLBPDLLI-UHFFFAOYSA-N
XLogP2.86
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine?
The IUPAC name of 2-propan-2-yl-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine (CID 58439236) is 2-propan-2-yl-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-propan-2-yl-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine?
The canonical SMILES for 2-propan-2-yl-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine is CC(C)c1ncc(Cn2nccn2)cc1C(F)(F)F.
What is the InChIKey of 2-propan-2-yl-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine?
The InChIKey is IRGQEJVLBPDLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4/c1-8(2)11-10(12(13,14)15)5-9(6-16-11)7-19-17-3-4-18-19/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-propan-2-yl-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine?
2-propan-2-yl-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine has a molecular weight of 270.26 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 58439236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).