1-(azepan-1-yl)-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanone

C13H23N5O — CID 62118099

IUPAC1-(azepan-1-yl)-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanone
SMILESCC(NCC(=O)N1CCCCCC1)c1nncn1C
InChIInChI=1S/C13H23N5O/c1-11(13-16-15-10-17(13)2)14-9-12(19)18-7-5-3-4-6-8-18/h10-11,14H,3-9H2,1-2H3
InChIKeyLJVJBXWGLNXEJM-UHFFFAOYSA-N
MW265.36 g/mol
LogP0.87
Rot. Bonds4

About 1-(azepan-1-yl)-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanone

1-(azepan-1-yl)-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanone (PubChem CID 62118099) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanone
PubChem CID62118099
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name1-(azepan-1-yl)-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanone
SMILESCC(NCC(=O)N1CCCCCC1)c1nncn1C
InChIInChI=1S/C13H23N5O/c1-11(13-16-15-10-17(13)2)14-9-12(19)18-7-5-3-4-6-8-18/h10-11,14H,3-9H2,1-2H3
InChIKeyLJVJBXWGLNXEJM-UHFFFAOYSA-N
XLogP0.87
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetyl]piperidine-4-carboxylic acid
CID 103248696
N-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 62118292
N,N-diethyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 62119394
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol
CID 55211655
[1-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]cyclohexyl]methanol
CID 81413588
N-(3-methylbutyl)-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 55038244
1-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]cycloheptan-1-ol
CID 62117715
4-methyl-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,4-diazepane-1-carboxamide
CID 97089842
2-ethyl-2-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]butan-1-ol
CID 81412437
2-[[(1R)-1-phenylethyl]amino]-1-piperidin-1-ylethanone
CID 28564943
1-(azocan-1-yl)-2-(butan-2-ylamino)ethanone
CID 60671529
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2962917

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanone (CID 62118099) is 1-(azepan-1-yl)-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanone is CC(NCC(=O)N1CCCCCC1)c1nncn1C.
What is the InChIKey of 1-(azepan-1-yl)-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanone?
The InChIKey is LJVJBXWGLNXEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O/c1-11(13-16-15-10-17(13)2)14-9-12(19)18-7-5-3-4-6-8-18/h10-11,14H,3-9H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanone?
1-(azepan-1-yl)-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanone has a molecular weight of 265.36 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanone is sourced from PubChem (CID 62118099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).