1-[2-(2-cyclohexyl-1,2,4-triazol-3-yl)ethyl]azepan-2-one

C16H26N4O — CID 72837808

IUPAC1-[2-(2-cyclohexyl-1,2,4-triazol-3-yl)ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCc1ncnn1C1CCCCC1
InChIInChI=1S/C16H26N4O/c21-16-9-5-2-6-11-19(16)12-10-15-17-13-18-20(15)14-7-3-1-4-8-14/h13-14H,1-12H2
InChIKeyNMQKWFHEYFVIJI-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.73
Rot. Bonds4

About 1-[2-(2-cyclohexyl-1,2,4-triazol-3-yl)ethyl]azepan-2-one

1-[2-(2-cyclohexyl-1,2,4-triazol-3-yl)ethyl]azepan-2-one (PubChem CID 72837808) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[2-(2-cyclohexyl-1,2,4-triazol-3-yl)ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-(2-cyclohexyl-1,2,4-triazol-3-yl)ethyl]azepan-2-one
PubChem CID72837808
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name1-[2-(2-cyclohexyl-1,2,4-triazol-3-yl)ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCc1ncnn1C1CCCCC1
InChIInChI=1S/C16H26N4O/c21-16-9-5-2-6-11-19(16)12-10-15-17-13-18-20(15)14-7-3-1-4-8-14/h13-14H,1-12H2
InChIKeyNMQKWFHEYFVIJI-UHFFFAOYSA-N
XLogP2.73
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea
CID 71892934
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 71894045
3-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-N,N-dimethylpropanamide
CID 72921462
1-[2-[2-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one
CID 129615820
1-[4-(Dimethylamino)piperidin-1-yl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 156840380
1-[4-(Dimethylamino)piperidin-1-yl]-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-one;dihydrochloride
CID 156840383
3-[2-(4-Methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one
CID 63332656
4-[(4-Methyl-1,2,4-triazol-3-yl)methylamino]azepan-2-one
CID 63887095
4-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one
CID 63887096
4-[2-(4-Methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one
CID 63888879
3-[2-(1-Methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one
CID 80324289
4-[2-(1-Methyl-1,2,4-triazol-3-yl)ethylamino]azepan-2-one
CID 80683192

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyclohexyl-1,2,4-triazol-3-yl)ethyl]azepan-2-one?
The IUPAC name of 1-[2-(2-cyclohexyl-1,2,4-triazol-3-yl)ethyl]azepan-2-one (CID 72837808) is 1-[2-(2-cyclohexyl-1,2,4-triazol-3-yl)ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-(2-cyclohexyl-1,2,4-triazol-3-yl)ethyl]azepan-2-one?
The canonical SMILES for 1-[2-(2-cyclohexyl-1,2,4-triazol-3-yl)ethyl]azepan-2-one is O=C1CCCCCN1CCc1ncnn1C1CCCCC1.
What is the InChIKey of 1-[2-(2-cyclohexyl-1,2,4-triazol-3-yl)ethyl]azepan-2-one?
The InChIKey is NMQKWFHEYFVIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c21-16-9-5-2-6-11-19(16)12-10-15-17-13-18-20(15)14-7-3-1-4-8-14/h13-14H,1-12H2.
What are the key properties of 1-[2-(2-cyclohexyl-1,2,4-triazol-3-yl)ethyl]azepan-2-one?
1-[2-(2-cyclohexyl-1,2,4-triazol-3-yl)ethyl]azepan-2-one has a molecular weight of 290.41 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyclohexyl-1,2,4-triazol-3-yl)ethyl]azepan-2-one is sourced from PubChem (CID 72837808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).