4-(2-aminocycloheptyl)-1,2,4-triazolidine-3,5-dione

C9H16N4O2 — CID 107410021

IUPAC4-(2-aminocycloheptyl)-1,2,4-triazolidine-3,5-dione
SMILESNC1CCCCCC1n1c(=O)[nH][nH]c1=O
InChIInChI=1S/C9H16N4O2/c10-6-4-2-1-3-5-7(6)13-8(14)11-12-9(13)15/h6-7H,1-5,10H2,(H,11,14)(H,12,15)
InChIKeyOTZUJAAXPLPPEC-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.30
Rot. Bonds1

About 4-(2-aminocycloheptyl)-1,2,4-triazolidine-3,5-dione

4-(2-aminocycloheptyl)-1,2,4-triazolidine-3,5-dione (PubChem CID 107410021) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 4-(2-aminocycloheptyl)-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-(2-aminocycloheptyl)-1,2,4-triazolidine-3,5-dione
PubChem CID107410021
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name4-(2-aminocycloheptyl)-1,2,4-triazolidine-3,5-dione
SMILESNC1CCCCCC1n1c(=O)[nH][nH]c1=O
InChIInChI=1S/C9H16N4O2/c10-6-4-2-1-3-5-7(6)13-8(14)11-12-9(13)15/h6-7H,1-5,10H2,(H,11,14)(H,12,15)
InChIKeyOTZUJAAXPLPPEC-UHFFFAOYSA-N
XLogP-0.30
TPSA96.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminocycloheptyl)-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-(2-aminocycloheptyl)-1,2,4-triazolidine-3,5-dione (CID 107410021) is 4-(2-aminocycloheptyl)-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-(2-aminocycloheptyl)-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-(2-aminocycloheptyl)-1,2,4-triazolidine-3,5-dione is NC1CCCCCC1n1c(=O)[nH][nH]c1=O.
What is the InChIKey of 4-(2-aminocycloheptyl)-1,2,4-triazolidine-3,5-dione?
The InChIKey is OTZUJAAXPLPPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c10-6-4-2-1-3-5-7(6)13-8(14)11-12-9(13)15/h6-7H,1-5,10H2,(H,11,14)(H,12,15).
What are the key properties of 4-(2-aminocycloheptyl)-1,2,4-triazolidine-3,5-dione?
4-(2-aminocycloheptyl)-1,2,4-triazolidine-3,5-dione has a molecular weight of 212.25 g/mol, XLogP of -0.30, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminocycloheptyl)-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 107410021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).