5-(4-ethylphenyl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine

C16H13F3N4 — CID 102029072

IUPAC5-(4-ethylphenyl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESCCc1ccc(-c2ccc(-c3n[nH]c(C(F)(F)F)n3)nc2)cc1
InChIInChI=1S/C16H13F3N4/c1-2-10-3-5-11(6-4-10)12-7-8-13(20-9-12)14-21-15(23-22-14)16(17,18)19/h3-9H,2H2,1H3,(H,21,22,23)
InChIKeyBNNXKFFUBAGSDY-UHFFFAOYSA-N
MW318.30 g/mol
LogP4.11
Rot. Bonds3

About 5-(4-ethylphenyl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine

5-(4-ethylphenyl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 102029072) has the molecular formula C16H13F3N4 and a molecular weight of 318.30 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name5-(4-ethylphenyl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
PubChem CID102029072
Molecular FormulaC16H13F3N4
Molecular Weight318.30 g/mol
Exact Mass318.11
IUPAC Name5-(4-ethylphenyl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESCCc1ccc(-c2ccc(-c3n[nH]c(C(F)(F)F)n3)nc2)cc1
InChIInChI=1S/C16H13F3N4/c1-2-10-3-5-11(6-4-10)12-7-8-13(20-9-12)14-21-15(23-22-14)16(17,18)19/h3-9H,2H2,1H3,(H,21,22,23)
InChIKeyBNNXKFFUBAGSDY-UHFFFAOYSA-N
XLogP4.11
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 5-(4-ethylphenyl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine (CID 102029072) is 5-(4-ethylphenyl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 5-(4-ethylphenyl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 5-(4-ethylphenyl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine is CCc1ccc(-c2ccc(-c3n[nH]c(C(F)(F)F)n3)nc2)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
The InChIKey is BNNXKFFUBAGSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4/c1-2-10-3-5-11(6-4-10)12-7-8-13(20-9-12)14-21-15(23-22-14)16(17,18)19/h3-9H,2H2,1H3,(H,21,22,23).
What are the key properties of 5-(4-ethylphenyl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine?
5-(4-ethylphenyl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 318.30 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 102029072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).