4-(2-hydroxy-2,4-dimethylpentyl)-1,2,4-triazolidine-3,5-dione

C9H17N3O3 — CID 107409948

IUPAC4-(2-hydroxy-2,4-dimethylpentyl)-1,2,4-triazolidine-3,5-dione
SMILESCC(C)CC(C)(O)Cn1c(=O)[nH][nH]c1=O
InChIInChI=1S/C9H17N3O3/c1-6(2)4-9(3,15)5-12-7(13)10-11-8(12)14/h6,15H,4-5H2,1-3H3,(H,10,13)(H,11,14)
InChIKeyQOKXIWRLPRKSOY-UHFFFAOYSA-N
MW215.25 g/mol
LogP-0.34
Rot. Bonds4

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

4-(2-hydroxy-2,4-dimethylpentyl)-1,2,4-triazolidine-3,5-dione (PubChem CID 107409948) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-(2-hydroxy-2,4-dimethylpentyl)-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-(2-hydroxy-2,4-dimethylpentyl)-1,2,4-triazolidine-3,5-dione
PubChem CID107409948
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Name4-(2-hydroxy-2,4-dimethylpentyl)-1,2,4-triazolidine-3,5-dione
SMILESCC(C)CC(C)(O)Cn1c(=O)[nH][nH]c1=O
InChIInChI=1S/C9H17N3O3/c1-6(2)4-9(3,15)5-12-7(13)10-11-8(12)14/h6,15H,4-5H2,1-3H3,(H,10,13)(H,11,14)
InChIKeyQOKXIWRLPRKSOY-UHFFFAOYSA-N
XLogP-0.34
TPSA90.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-2,4-dimethylpentyl)-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-(2-hydroxy-2,4-dimethylpentyl)-1,2,4-triazolidine-3,5-dione (CID 107409948) is 4-(2-hydroxy-2,4-dimethylpentyl)-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-(2-hydroxy-2,4-dimethylpentyl)-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-(2-hydroxy-2,4-dimethylpentyl)-1,2,4-triazolidine-3,5-dione is CC(C)CC(C)(O)Cn1c(=O)[nH][nH]c1=O.
What is the InChIKey of 4-(2-hydroxy-2,4-dimethylpentyl)-1,2,4-triazolidine-3,5-dione?
The InChIKey is QOKXIWRLPRKSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-6(2)4-9(3,15)5-12-7(13)10-11-8(12)14/h6,15H,4-5H2,1-3H3,(H,10,13)(H,11,14).
What are the key properties of 4-(2-hydroxy-2,4-dimethylpentyl)-1,2,4-triazolidine-3,5-dione?
4-(2-hydroxy-2,4-dimethylpentyl)-1,2,4-triazolidine-3,5-dione has a molecular weight of 215.25 g/mol, XLogP of -0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-2,4-dimethylpentyl)-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 107409948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).