1-[4-[2-(triazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone

C11H19N5O — CID 171328320

IUPAC1-[4-[2-(triazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CCn2nccn2)CC1
InChIInChI=1S/C11H19N5O/c1-11(17)15-6-2-5-14(7-9-15)8-10-16-12-3-4-13-16/h3-4H,2,5-10H2,1H3
InChIKeyQCPMSFPLHUNXSG-UHFFFAOYSA-N
MW237.31 g/mol
LogP-0.17
Rot. Bonds3

About 1-[4-[2-(triazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone

1-[4-[2-(triazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 171328320) has the molecular formula C11H19N5O and a molecular weight of 237.31 g/mol. Its IUPAC name is 1-[4-[2-(triazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(triazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone
PubChem CID171328320
Molecular FormulaC11H19N5O
Molecular Weight237.31 g/mol
Exact Mass237.16
IUPAC Name1-[4-[2-(triazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CCn2nccn2)CC1
InChIInChI=1S/C11H19N5O/c1-11(17)15-6-2-5-14(7-9-15)8-10-16-12-3-4-13-16/h3-4H,2,5-10H2,1H3
InChIKeyQCPMSFPLHUNXSG-UHFFFAOYSA-N
XLogP-0.17
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Tert-butyl-1,4-diazepan-1-yl)-2-(triazol-2-yl)ethanone
CID 89967909
1-(4-Tert-butyl-1,4-diazepan-1-yl)-2-(triazol-1-yl)ethanone
CID 89967910
1-(4-Methyl-1,4-diazepan-1-yl)-2-(triazol-2-yl)ethanone
CID 89970097
1-(4-Methyl-1,4-diazepan-1-yl)-2-(triazol-1-yl)ethanone
CID 89970098
1-(1,4-Diazepan-1-yl)-2-(triazol-2-yl)ethanone
CID 123892260
3-[Di(propan-2-yl)amino]-1-(triazol-2-yl)propan-1-one
CID 149631492
1-(3-(2H-1,2,3-triazol-2-yl)pyrrolidin-1-yl)propan-1-one
CID 121019052
1-(3-(2H-1,2,3-triazol-2-yl)pyrrolidin-1-yl)ethanone
CID 121178479
1-(3-(2H-1,2,3-triazol-2-yl)pyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 121178482
1-(3-(2H-1,2,3-triazol-2-yl)pyrrolidin-1-yl)butan-1-one
CID 121178618
1-(3-(2H-1,2,3-triazol-2-yl)pyrrolidin-1-yl)-2-methylpropan-1-one
CID 121178677
1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 124727934

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(triazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(triazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone (CID 171328320) is 1-[4-[2-(triazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(triazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(triazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(CCn2nccn2)CC1.
What is the InChIKey of 1-[4-[2-(triazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is QCPMSFPLHUNXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O/c1-11(17)15-6-2-5-14(7-9-15)8-10-16-12-3-4-13-16/h3-4H,2,5-10H2,1H3.
What are the key properties of 1-[4-[2-(triazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[2-(triazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 237.31 g/mol, XLogP of -0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(triazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 171328320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).