1-[4-[2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

C16H17F3N4O — CID 72907636

IUPAC1-[4-[2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2ncnn2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H17F3N4O/c1-11(24)22-8-6-12(7-9-22)15-20-10-21-23(15)14-4-2-13(3-5-14)16(17,18)19/h2-5,10,12H,6-9H2,1H3
InChIKeyNFOULUWHKLEUHC-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.01
Rot. Bonds2

About 1-[4-[2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone

1-[4-[2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 72907636) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is 1-[4-[2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
PubChem CID72907636
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name1-[4-[2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2ncnn2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H17F3N4O/c1-11(24)22-8-6-12(7-9-22)15-20-10-21-23(15)14-4-2-13(3-5-14)16(17,18)19/h2-5,10,12H,6-9H2,1H3
InChIKeyNFOULUWHKLEUHC-UHFFFAOYSA-N
XLogP3.01
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone (CID 72907636) is 1-[4-[2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2ncnn2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4-[2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is NFOULUWHKLEUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O/c1-11(24)22-8-6-12(7-9-22)15-20-10-21-23(15)14-4-2-13(3-5-14)16(17,18)19/h2-5,10,12H,6-9H2,1H3.
What are the key properties of 1-[4-[2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone?
1-[4-[2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 338.33 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 72907636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).