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

C8H9F3N4 — CID 163581983

IUPAC2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyridine
SMILESFC(F)(F)c1n[nH]c(C2CCC=CN2)n1
InChIInChI=1S/C8H9F3N4/c9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5/h2,4-5,12H,1,3H2,(H,13,14,15)
InChIKeyGIIGSHLRMJWRAL-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.76
Rot. Bonds1

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

2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyridine (PubChem CID 163581983) has the molecular formula C8H9F3N4 and a molecular weight of 218.18 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyridine.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyridine
PubChem CID163581983
Molecular FormulaC8H9F3N4
Molecular Weight218.18 g/mol
Exact Mass218.08
IUPAC Name2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyridine
SMILESFC(F)(F)c1n[nH]c(C2CCC=CN2)n1
InChIInChI=1S/C8H9F3N4/c9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5/h2,4-5,12H,1,3H2,(H,13,14,15)
InChIKeyGIIGSHLRMJWRAL-UHFFFAOYSA-N
XLogP1.76
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-4-en-1-amine
CID 123505695
1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine
CID 123830937
(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-en-1-amine
CID 162593219
1-(5-ethyl-1H-1,2,4-triazol-3-yl)but-3-en-1-amine
CID 81772904
N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hex-5-en-2-amine
CID 104583258
N-[1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]hex-5-en-2-amine
CID 104583652
N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]oct-7-en-4-amine
CID 115891187
N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]hept-6-en-3-amine
CID 115891188

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyridine?
The IUPAC name of 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyridine (CID 163581983) is 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyridine.
What is the SMILES notation for 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyridine?
The canonical SMILES for 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyridine is FC(F)(F)c1n[nH]c(C2CCC=CN2)n1.
What is the InChIKey of 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyridine?
The InChIKey is GIIGSHLRMJWRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4/c9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5/h2,4-5,12H,1,3H2,(H,13,14,15).
What are the key properties of 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyridine?
2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyridine has a molecular weight of 218.18 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyridine is sourced from PubChem (CID 163581983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).