2-[5-(azepan-1-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide

C13H20F3N5O — CID 131928751

IUPAC2-[5-(azepan-1-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc(CN2CCCCCC2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H20F3N5O/c14-13(15,16)9-21-12(18-11(19-21)7-10(17)22)8-20-5-3-1-2-4-6-20/h1-9H2,(H2,17,22)
InChIKeyXIIJHGIAWKYBTE-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.24
Rot. Bonds5

About 2-[5-(azepan-1-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide

2-[5-(azepan-1-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 131928751) has the molecular formula C13H20F3N5O and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-(azepan-1-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
PubChem CID131928751
Molecular FormulaC13H20F3N5O
Molecular Weight319.33 g/mol
Exact Mass319.16
IUPAC Name2-[5-(azepan-1-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc(CN2CCCCCC2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H20F3N5O/c14-13(15,16)9-21-12(18-11(19-21)7-10(17)22)8-20-5-3-1-2-4-6-20/h1-9H2,(H2,17,22)
InChIKeyXIIJHGIAWKYBTE-UHFFFAOYSA-N
XLogP1.24
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[5-(azepan-1-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide (CID 131928751) is 2-[5-(azepan-1-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[5-(azepan-1-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[5-(azepan-1-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide is NC(=O)Cc1nc(CN2CCCCCC2)n(CC(F)(F)F)n1.
What is the InChIKey of 2-[5-(azepan-1-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is XIIJHGIAWKYBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O/c14-13(15,16)9-21-12(18-11(19-21)7-10(17)22)8-20-5-3-1-2-4-6-20/h1-9H2,(H2,17,22).
What are the key properties of 2-[5-(azepan-1-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide?
2-[5-(azepan-1-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 319.33 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 131928751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).