1-(1,4-diazepan-1-yl)-2-(triazol-2-yl)ethanone

C9H15N5O — CID 123892260

IUPAC1-(1,4-diazepan-1-yl)-2-(triazol-2-yl)ethanone
SMILESO=C(Cn1nccn1)N1CCCNCC1
InChIInChI=1S/C9H15N5O/c15-9(8-14-11-3-4-12-14)13-6-1-2-10-5-7-13/h3-4,10H,1-2,5-8H2
InChIKeyAWLGZUQMAOWLNP-UHFFFAOYSA-N
MW209.25 g/mol
LogP-0.90
Rot. Bonds2

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

1-(1,4-diazepan-1-yl)-2-(triazol-2-yl)ethanone (PubChem CID 123892260) has the molecular formula C9H15N5O and a molecular weight of 209.25 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(triazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(triazol-2-yl)ethanone
PubChem CID123892260
Molecular FormulaC9H15N5O
Molecular Weight209.25 g/mol
Exact Mass209.13
IUPAC Name1-(1,4-diazepan-1-yl)-2-(triazol-2-yl)ethanone
SMILESO=C(Cn1nccn1)N1CCCNCC1
InChIInChI=1S/C9H15N5O/c15-9(8-14-11-3-4-12-14)13-6-1-2-10-5-7-13/h3-4,10H,1-2,5-8H2
InChIKeyAWLGZUQMAOWLNP-UHFFFAOYSA-N
XLogP-0.90
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(triazol-2-yl)ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(triazol-2-yl)ethanone (CID 123892260) is 1-(1,4-diazepan-1-yl)-2-(triazol-2-yl)ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(triazol-2-yl)ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(triazol-2-yl)ethanone is O=C(Cn1nccn1)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(triazol-2-yl)ethanone?
The InChIKey is AWLGZUQMAOWLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O/c15-9(8-14-11-3-4-12-14)13-6-1-2-10-5-7-13/h3-4,10H,1-2,5-8H2.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(triazol-2-yl)ethanone?
1-(1,4-diazepan-1-yl)-2-(triazol-2-yl)ethanone has a molecular weight of 209.25 g/mol, XLogP of -0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(triazol-2-yl)ethanone is sourced from PubChem (CID 123892260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).