2-[5-[2-(2-oxoazepan-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide

C14H20F3N5O2 — CID 131900976

IUPAC2-[5-[2-(2-oxoazepan-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc(CCN2CCCCCC2=O)n(CC(F)(F)F)n1
InChIInChI=1S/C14H20F3N5O2/c15-14(16,17)9-22-12(19-11(20-22)8-10(18)23)5-7-21-6-3-1-2-4-13(21)24/h1-9H2,(H2,18,23)
InChIKeyBZPUTYBFERZKIE-UHFFFAOYSA-N
MW347.34 g/mol
LogP0.81
Rot. Bonds6

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

2-[5-[2-(2-oxoazepan-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 131900976) has the molecular formula C14H20F3N5O2 and a molecular weight of 347.34 g/mol. Its IUPAC name is 2-[5-[2-(2-oxoazepan-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[5-[2-(2-oxoazepan-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
PubChem CID131900976
Molecular FormulaC14H20F3N5O2
Molecular Weight347.34 g/mol
Exact Mass347.16
IUPAC Name2-[5-[2-(2-oxoazepan-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
SMILESNC(=O)Cc1nc(CCN2CCCCCC2=O)n(CC(F)(F)F)n1
InChIInChI=1S/C14H20F3N5O2/c15-14(16,17)9-22-12(19-11(20-22)8-10(18)23)5-7-21-6-3-1-2-4-13(21)24/h1-9H2,(H2,18,23)
InChIKeyBZPUTYBFERZKIE-UHFFFAOYSA-N
XLogP0.81
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[2-(2-oxoazepan-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide with MolForge

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Related Compounds

2-[1-cyclohexyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 72842108
1-[2-[2-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one
CID 129615820
2-[5-(Azepan-1-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide
CID 131928751
4,4,4-trifluoro-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)butanamide
CID 178275287
4-[2-(4-Methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one
CID 63888879
4-[2-(1-Methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one
CID 80683192
3-(2-oxoazepan-1-yl)-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 91779934
N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(2-oxoazepan-1-yl)propanamide
CID 91798359
3-(2-oxoazepan-1-yl)-N-[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 100061551
3-(2-oxoazepan-1-yl)-N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 100061553
1-[2-(3-isobutyl-1-propyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one
CID 131889801

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2-oxoazepan-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-[5-[2-(2-oxoazepan-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide (CID 131900976) is 2-[5-[2-(2-oxoazepan-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-[5-[2-(2-oxoazepan-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-[5-[2-(2-oxoazepan-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide is NC(=O)Cc1nc(CCN2CCCCCC2=O)n(CC(F)(F)F)n1.
What is the InChIKey of 2-[5-[2-(2-oxoazepan-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is BZPUTYBFERZKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5O2/c15-14(16,17)9-22-12(19-11(20-22)8-10(18)23)5-7-21-6-3-1-2-4-13(21)24/h1-9H2,(H2,18,23).
What are the key properties of 2-[5-[2-(2-oxoazepan-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide?
2-[5-[2-(2-oxoazepan-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 347.34 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2-oxoazepan-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 131900976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).