1-(azepan-2-yl)-2-(1-methyltriazol-4-yl)ethanone

C11H18N4O — CID 107062173

IUPAC1-(azepan-2-yl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(CC(=O)C2CCCCCN2)nn1
InChIInChI=1S/C11H18N4O/c1-15-8-9(13-14-15)7-11(16)10-5-3-2-4-6-12-10/h8,10,12H,2-7H2,1H3
InChIKeyDWGBSABIMNTTCX-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.46
Rot. Bonds3

About 1-(azepan-2-yl)-2-(1-methyltriazol-4-yl)ethanone

1-(azepan-2-yl)-2-(1-methyltriazol-4-yl)ethanone (PubChem CID 107062173) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-(azepan-2-yl)-2-(1-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-2-yl)-2-(1-methyltriazol-4-yl)ethanone
PubChem CID107062173
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name1-(azepan-2-yl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(CC(=O)C2CCCCCN2)nn1
InChIInChI=1S/C11H18N4O/c1-15-8-9(13-14-15)7-11(16)10-5-3-2-4-6-12-10/h8,10,12H,2-7H2,1H3
InChIKeyDWGBSABIMNTTCX-UHFFFAOYSA-N
XLogP0.46
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methyl-1,4-dithian-2-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107047386
1-(azepan-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116582497
1-(azepan-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 116582673
1-(2-methyloxolan-3-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062983
1-cyclobutyl-3-(1-methyltriazol-4-yl)propan-2-one
CID 107063090
2-(1-methyltriazol-4-yl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)ethanone
CID 107047174
1-(azepan-2-yl)-2-(2,4,6-trimethylphenyl)ethanone
CID 116582657
2-(1-methylbenzimidazol-2-yl)-1-piperidin-2-ylethanone
CID 116547792
2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-piperidin-2-yl]ethanone
CID 58563745
2-(5-tert-butyl-1,2-oxazol-3-yl)-1-piperidin-2-ylethanone;hydrochloride
CID 160809244
2-(4-ethylphenyl)-1-piperidin-2-ylethanone
CID 116547776
2-(1-methyltriazol-4-yl)-1-(3-propylpyrrolidin-3-yl)ethanone
CID 107062032

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-2-yl)-2-(1-methyltriazol-4-yl)ethanone?
The IUPAC name of 1-(azepan-2-yl)-2-(1-methyltriazol-4-yl)ethanone (CID 107062173) is 1-(azepan-2-yl)-2-(1-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(azepan-2-yl)-2-(1-methyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(azepan-2-yl)-2-(1-methyltriazol-4-yl)ethanone is Cn1cc(CC(=O)C2CCCCCN2)nn1.
What is the InChIKey of 1-(azepan-2-yl)-2-(1-methyltriazol-4-yl)ethanone?
The InChIKey is DWGBSABIMNTTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-15-8-9(13-14-15)7-11(16)10-5-3-2-4-6-12-10/h8,10,12H,2-7H2,1H3.
What are the key properties of 1-(azepan-2-yl)-2-(1-methyltriazol-4-yl)ethanone?
1-(azepan-2-yl)-2-(1-methyltriazol-4-yl)ethanone has a molecular weight of 222.29 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-2-yl)-2-(1-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 107062173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).