2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-methyl-N-(2-piperidin-1-ylethyl)acetamide

C13H21F3N6O — CID 46981475

IUPAC2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-methyl-N-(2-piperidin-1-ylethyl)acetamide
SMILESCN(CCN1CCCCC1)C(=O)Cn1nc(C(F)(F)F)nc1N
InChIInChI=1S/C13H21F3N6O/c1-20(7-8-21-5-3-2-4-6-21)10(23)9-22-12(17)18-11(19-22)13(14,15)16/h2-9H2,1H3,(H2,17,18,19)
InChIKeyWMWHKOAOBXOUHZ-UHFFFAOYSA-N
MW334.35 g/mol
LogP0.82
Rot. Bonds5

About 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-methyl-N-(2-piperidin-1-ylethyl)acetamide

2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-methyl-N-(2-piperidin-1-ylethyl)acetamide (PubChem CID 46981475) has the molecular formula C13H21F3N6O and a molecular weight of 334.35 g/mol. Its IUPAC name is 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-methyl-N-(2-piperidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-methyl-N-(2-piperidin-1-ylethyl)acetamide
PubChem CID46981475
Molecular FormulaC13H21F3N6O
Molecular Weight334.35 g/mol
Exact Mass334.17
IUPAC Name2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-methyl-N-(2-piperidin-1-ylethyl)acetamide
SMILESCN(CCN1CCCCC1)C(=O)Cn1nc(C(F)(F)F)nc1N
InChIInChI=1S/C13H21F3N6O/c1-20(7-8-21-5-3-2-4-6-21)10(23)9-22-12(17)18-11(19-22)13(14,15)16/h2-9H2,1H3,(H2,17,18,19)
InChIKeyWMWHKOAOBXOUHZ-UHFFFAOYSA-N
XLogP0.82
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-methyl-N-(2-piperidin-1-ylethyl)acetamide?
The IUPAC name of 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-methyl-N-(2-piperidin-1-ylethyl)acetamide (CID 46981475) is 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-methyl-N-(2-piperidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-methyl-N-(2-piperidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-methyl-N-(2-piperidin-1-ylethyl)acetamide is CN(CCN1CCCCC1)C(=O)Cn1nc(C(F)(F)F)nc1N.
What is the InChIKey of 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-methyl-N-(2-piperidin-1-ylethyl)acetamide?
The InChIKey is WMWHKOAOBXOUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N6O/c1-20(7-8-21-5-3-2-4-6-21)10(23)9-22-12(17)18-11(19-22)13(14,15)16/h2-9H2,1H3,(H2,17,18,19).
What are the key properties of 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-methyl-N-(2-piperidin-1-ylethyl)acetamide?
2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-methyl-N-(2-piperidin-1-ylethyl)acetamide has a molecular weight of 334.35 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-methyl-N-(2-piperidin-1-ylethyl)acetamide is sourced from PubChem (CID 46981475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).