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

C10H14F3N5O — CID 61102385

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESNc1ncn(CC(=O)N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C10H14F3N5O/c11-10(12,13)7-2-1-3-17(4-7)8(19)5-18-6-15-9(14)16-18/h6-7H,1-5H2,(H2,14,16)
InChIKeyAJROIENUHHHHFQ-UHFFFAOYSA-N
MW277.25 g/mol
LogP0.66
Rot. Bonds2

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

2-(3-amino-1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 61102385) has the molecular formula C10H14F3N5O and a molecular weight of 277.25 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID61102385
Molecular FormulaC10H14F3N5O
Molecular Weight277.25 g/mol
Exact Mass277.12
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESNc1ncn(CC(=O)N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C10H14F3N5O/c11-10(12,13)7-2-1-3-17(4-7)8(19)5-18-6-15-9(14)16-18/h6-7H,1-5H2,(H2,14,16)
InChIKeyAJROIENUHHHHFQ-UHFFFAOYSA-N
XLogP0.66
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone (CID 61102385) is 2-(3-amino-1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone is Nc1ncn(CC(=O)N2CCCC(C(F)(F)F)C2)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is AJROIENUHHHHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O/c11-10(12,13)7-2-1-3-17(4-7)8(19)5-18-6-15-9(14)16-18/h6-7H,1-5H2,(H2,14,16).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
2-(3-amino-1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 277.25 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 61102385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).