4-[6-(trifluoromethyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one

C8H11F3N4O — CID 107410559

IUPAC4-[6-(trifluoromethyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C1CCC(C(F)(F)F)NC1
InChIInChI=1S/C8H11F3N4O/c9-8(10,11)6-2-1-5(3-12-6)15-4-13-14-7(15)16/h4-6,12H,1-3H2,(H,14,16)
InChIKeyGSSOPWFCVOAFBU-UHFFFAOYSA-N
MW236.20 g/mol
LogP0.43
Rot. Bonds1

About 4-[6-(trifluoromethyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one

4-[6-(trifluoromethyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 107410559) has the molecular formula C8H11F3N4O and a molecular weight of 236.20 g/mol. Its IUPAC name is 4-[6-(trifluoromethyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[6-(trifluoromethyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID107410559
Molecular FormulaC8H11F3N4O
Molecular Weight236.20 g/mol
Exact Mass236.09
IUPAC Name4-[6-(trifluoromethyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C1CCC(C(F)(F)F)NC1
InChIInChI=1S/C8H11F3N4O/c9-8(10,11)6-2-1-5(3-12-6)15-4-13-14-7(15)16/h4-6,12H,1-3H2,(H,14,16)
InChIKeyGSSOPWFCVOAFBU-UHFFFAOYSA-N
XLogP0.43
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-Dihydro-4-(4-piperidinyl)-3H-1,2,4-triazol-3-one
CID 68502202
3-piperidin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 113463079
4-[1-(2-aminoethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 107410201
4-(piperidin-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 107410535
4-(2-piperidin-2-ylethyl)-1H-1,2,4-triazol-5-one
CID 107410539
4-(1-piperidin-2-ylethyl)-1H-1,2,4-triazol-5-one
CID 107410543
4-[(6-methylpiperidin-2-yl)methyl]-1H-1,2,4-triazol-5-one
CID 107410547
4-(4-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one
CID 107410551
4-(2-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one
CID 107410552
4-(2,6-dimethylpiperidin-3-yl)-1H-1,2,4-triazol-5-one
CID 107410554
4-(6-methylpiperidin-3-yl)-1H-1,2,4-triazol-5-one
CID 107410557
4-(2-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-one
CID 107410921

Frequently Asked Questions

What is the IUPAC name of 4-[6-(trifluoromethyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[6-(trifluoromethyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one (CID 107410559) is 4-[6-(trifluoromethyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[6-(trifluoromethyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[6-(trifluoromethyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1C1CCC(C(F)(F)F)NC1.
What is the InChIKey of 4-[6-(trifluoromethyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is GSSOPWFCVOAFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O/c9-8(10,11)6-2-1-5(3-12-6)15-4-13-14-7(15)16/h4-6,12H,1-3H2,(H,14,16).
What are the key properties of 4-[6-(trifluoromethyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one?
4-[6-(trifluoromethyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 236.20 g/mol, XLogP of 0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(trifluoromethyl)piperidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).