piperazin-1-yl-[5-(trifluoromethyl)-2H-triazol-4-yl]methanone

C8H10F3N5O — CID 141153345

IUPACpiperazin-1-yl-[5-(trifluoromethyl)-2H-triazol-4-yl]methanone
SMILESO=C(c1n[nH]nc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C8H10F3N5O/c9-8(10,11)6-5(13-15-14-6)7(17)16-3-1-12-2-4-16/h12H,1-4H2,(H,13,14,15)
InChIKeyHUQJXUQBIPULHE-UHFFFAOYSA-N
MW249.20 g/mol
LogP-0.13
Rot. Bonds1

About piperazin-1-yl-[5-(trifluoromethyl)-2H-triazol-4-yl]methanone

piperazin-1-yl-[5-(trifluoromethyl)-2H-triazol-4-yl]methanone (PubChem CID 141153345) has the molecular formula C8H10F3N5O and a molecular weight of 249.20 g/mol. Its IUPAC name is piperazin-1-yl-[5-(trifluoromethyl)-2H-triazol-4-yl]methanone.

Molecular Properties

Compound Namepiperazin-1-yl-[5-(trifluoromethyl)-2H-triazol-4-yl]methanone
PubChem CID141153345
Molecular FormulaC8H10F3N5O
Molecular Weight249.20 g/mol
Exact Mass249.08
IUPAC Namepiperazin-1-yl-[5-(trifluoromethyl)-2H-triazol-4-yl]methanone
SMILESO=C(c1n[nH]nc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C8H10F3N5O/c9-8(10,11)6-5(13-15-14-6)7(17)16-3-1-12-2-4-16/h12H,1-4H2,(H,13,14,15)
InChIKeyHUQJXUQBIPULHE-UHFFFAOYSA-N
XLogP-0.13
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of piperazin-1-yl-[5-(trifluoromethyl)-2H-triazol-4-yl]methanone?
The IUPAC name of piperazin-1-yl-[5-(trifluoromethyl)-2H-triazol-4-yl]methanone (CID 141153345) is piperazin-1-yl-[5-(trifluoromethyl)-2H-triazol-4-yl]methanone.
What is the SMILES notation for piperazin-1-yl-[5-(trifluoromethyl)-2H-triazol-4-yl]methanone?
The canonical SMILES for piperazin-1-yl-[5-(trifluoromethyl)-2H-triazol-4-yl]methanone is O=C(c1n[nH]nc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of piperazin-1-yl-[5-(trifluoromethyl)-2H-triazol-4-yl]methanone?
The InChIKey is HUQJXUQBIPULHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N5O/c9-8(10,11)6-5(13-15-14-6)7(17)16-3-1-12-2-4-16/h12H,1-4H2,(H,13,14,15).
What are the key properties of piperazin-1-yl-[5-(trifluoromethyl)-2H-triazol-4-yl]methanone?
piperazin-1-yl-[5-(trifluoromethyl)-2H-triazol-4-yl]methanone has a molecular weight of 249.20 g/mol, XLogP of -0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-yl-[5-(trifluoromethyl)-2H-triazol-4-yl]methanone is sourced from PubChem (CID 141153345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).