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

C11H16F3N5O — CID 115459235

IUPAC2-[4-(aminomethyl)triazol-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESNCc1cn(CC(=O)N2CCCC(C(F)(F)F)C2)nn1
InChIInChI=1S/C11H16F3N5O/c12-11(13,14)8-2-1-3-18(5-8)10(20)7-19-6-9(4-15)16-17-19/h6,8H,1-5,7,15H2
InChIKeyBRDYTCKZVIFSQW-UHFFFAOYSA-N
MW291.28 g/mol
LogP0.54
Rot. Bonds3

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

2-[4-(aminomethyl)triazol-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 115459235) has the molecular formula C11H16F3N5O and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-[4-(aminomethyl)triazol-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)triazol-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID115459235
Molecular FormulaC11H16F3N5O
Molecular Weight291.28 g/mol
Exact Mass291.13
IUPAC Name2-[4-(aminomethyl)triazol-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESNCc1cn(CC(=O)N2CCCC(C(F)(F)F)C2)nn1
InChIInChI=1S/C11H16F3N5O/c12-11(13,14)8-2-1-3-18(5-8)10(20)7-19-6-9(4-15)16-17-19/h6,8H,1-5,7,15H2
InChIKeyBRDYTCKZVIFSQW-UHFFFAOYSA-N
XLogP0.54
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(aminomethyl)triazol-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone (CID 115459235) is 2-[4-(aminomethyl)triazol-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(aminomethyl)triazol-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(aminomethyl)triazol-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone is NCc1cn(CC(=O)N2CCCC(C(F)(F)F)C2)nn1.
What is the InChIKey of 2-[4-(aminomethyl)triazol-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is BRDYTCKZVIFSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O/c12-11(13,14)8-2-1-3-18(5-8)10(20)7-19-6-9(4-15)16-17-19/h6,8H,1-5,7,15H2.
What are the key properties of 2-[4-(aminomethyl)triazol-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
2-[4-(aminomethyl)triazol-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 291.28 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)triazol-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 115459235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).