5-(1,4-diazepan-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C11H16N6O — CID 43162425

IUPAC5-(1,4-diazepan-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN2CCCNCC2)nc2nc[nH]n12
InChIInChI=1S/C11H16N6O/c18-10-6-9(15-11-13-8-14-17(10)11)7-16-4-1-2-12-3-5-16/h6,8,12H,1-5,7H2,(H,13,14,15)
InChIKeyQJWIKPQSZHXEMB-UHFFFAOYSA-N
MW248.29 g/mol
LogP-0.79
Rot. Bonds2

About 5-(1,4-diazepan-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(1,4-diazepan-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 43162425) has the molecular formula C11H16N6O and a molecular weight of 248.29 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID43162425
Molecular FormulaC11H16N6O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name5-(1,4-diazepan-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN2CCCNCC2)nc2nc[nH]n12
InChIInChI=1S/C11H16N6O/c18-10-6-9(15-11-13-8-14-17(10)11)7-16-4-1-2-12-3-5-16/h6,8,12H,1-5,7H2,(H,13,14,15)
InChIKeyQJWIKPQSZHXEMB-UHFFFAOYSA-N
XLogP-0.79
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(1,4-diazepan-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 43162425) is 5-(1,4-diazepan-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(1,4-diazepan-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(1,4-diazepan-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CN2CCCNCC2)nc2nc[nH]n12.
What is the InChIKey of 5-(1,4-diazepan-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QJWIKPQSZHXEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O/c18-10-6-9(15-11-13-8-14-17(10)11)7-16-4-1-2-12-3-5-16/h6,8,12H,1-5,7H2,(H,13,14,15).
What are the key properties of 5-(1,4-diazepan-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(1,4-diazepan-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 248.29 g/mol, XLogP of -0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 43162425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).