1-(1-acetyl-1,3,5-triazinan-2-yl)ethanone

C7H13N3O2 — CID 70008986

IUPAC1-(1-acetyl-1,3,5-triazinan-2-yl)ethanone
SMILESCC(=O)C1NCNCN1C(C)=O
InChIInChI=1S/C7H13N3O2/c1-5(11)7-9-3-8-4-10(7)6(2)12/h7-9H,3-4H2,1-2H3
InChIKeyBEIJKXJFOJTZRG-UHFFFAOYSA-N
MW171.20 g/mol
LogP-1.14
Rot. Bonds1

About 1-(1-acetyl-1,3,5-triazinan-2-yl)ethanone

1-(1-acetyl-1,3,5-triazinan-2-yl)ethanone (PubChem CID 70008986) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-(1-acetyl-1,3,5-triazinan-2-yl)ethanone.

Molecular Properties

Compound Name1-(1-acetyl-1,3,5-triazinan-2-yl)ethanone
PubChem CID70008986
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name1-(1-acetyl-1,3,5-triazinan-2-yl)ethanone
SMILESCC(=O)C1NCNCN1C(C)=O
InChIInChI=1S/C7H13N3O2/c1-5(11)7-9-3-8-4-10(7)6(2)12/h7-9H,3-4H2,1-2H3
InChIKeyBEIJKXJFOJTZRG-UHFFFAOYSA-N
XLogP-1.14
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-1,3,5-triazinan-2-yl)ethanone?
The IUPAC name of 1-(1-acetyl-1,3,5-triazinan-2-yl)ethanone (CID 70008986) is 1-(1-acetyl-1,3,5-triazinan-2-yl)ethanone.
What is the SMILES notation for 1-(1-acetyl-1,3,5-triazinan-2-yl)ethanone?
The canonical SMILES for 1-(1-acetyl-1,3,5-triazinan-2-yl)ethanone is CC(=O)C1NCNCN1C(C)=O.
What is the InChIKey of 1-(1-acetyl-1,3,5-triazinan-2-yl)ethanone?
The InChIKey is BEIJKXJFOJTZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-5(11)7-9-3-8-4-10(7)6(2)12/h7-9H,3-4H2,1-2H3.
What are the key properties of 1-(1-acetyl-1,3,5-triazinan-2-yl)ethanone?
1-(1-acetyl-1,3,5-triazinan-2-yl)ethanone has a molecular weight of 171.20 g/mol, XLogP of -1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-1,3,5-triazinan-2-yl)ethanone is sourced from PubChem (CID 70008986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).