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

C7H13N3O3 — CID 107409933

IUPAC4-(2-hydroxy-2-methylbutyl)-1,2,4-triazolidine-3,5-dione
SMILESCCC(C)(O)Cn1c(=O)[nH][nH]c1=O
InChIInChI=1S/C7H13N3O3/c1-3-7(2,13)4-10-5(11)8-9-6(10)12/h13H,3-4H2,1-2H3,(H,8,11)(H,9,12)
InChIKeyJHDUDZHXAKKIQV-UHFFFAOYSA-N
MW187.20 g/mol
LogP-0.97
Rot. Bonds3

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

4-(2-hydroxy-2-methylbutyl)-1,2,4-triazolidine-3,5-dione (PubChem CID 107409933) has the molecular formula C7H13N3O3 and a molecular weight of 187.20 g/mol. Its IUPAC name is 4-(2-hydroxy-2-methylbutyl)-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-(2-hydroxy-2-methylbutyl)-1,2,4-triazolidine-3,5-dione
PubChem CID107409933
Molecular FormulaC7H13N3O3
Molecular Weight187.20 g/mol
Exact Mass187.10
IUPAC Name4-(2-hydroxy-2-methylbutyl)-1,2,4-triazolidine-3,5-dione
SMILESCCC(C)(O)Cn1c(=O)[nH][nH]c1=O
InChIInChI=1S/C7H13N3O3/c1-3-7(2,13)4-10-5(11)8-9-6(10)12/h13H,3-4H2,1-2H3,(H,8,11)(H,9,12)
InChIKeyJHDUDZHXAKKIQV-UHFFFAOYSA-N
XLogP-0.97
TPSA90.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydroxy-2-methylpropyl)-1,2,4-triazolidine-3,5-dione
CID 107409950
1,3,5-tris(2-hydroxy-2-methylbutyl)-1,3,5-triazinane-2,4,6-trione
CID 163733491
4-(2-hydroxy-2,4-dimethylpentyl)-1,2,4-triazolidine-3,5-dione
CID 107409948
4-(2-amino-2-methylpropyl)-1,2,4-triazolidine-3,5-dione
CID 107410051
4-(5-hydroxy-2,2-dimethylpentyl)-1,2,4-triazolidine-3,5-dione
CID 106146156
1-(2-hydroxy-2-methylbutyl)piperidin-2-one
CID 104549829
3,3-diethyl-1-(2-hydroxy-2-methylbutyl)pyrrolidine-2,5-dione
CID 65117523
4-(2,2-difluorobutyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 164654769
1-(3,6-difluorocarbazol-9-yl)-2-methylbutan-2-ol
CID 123728386
azane;3-methylpentan-3-ol
CID 87107560
hafnium;3-methylpentan-3-ol
CID 154175223
4-(1,3-dihydroxy-2-methylpropan-2-yl)-1,2,4-triazolidine-3,5-dione
CID 107409960

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-2-methylbutyl)-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-(2-hydroxy-2-methylbutyl)-1,2,4-triazolidine-3,5-dione (CID 107409933) is 4-(2-hydroxy-2-methylbutyl)-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-(2-hydroxy-2-methylbutyl)-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-(2-hydroxy-2-methylbutyl)-1,2,4-triazolidine-3,5-dione is CCC(C)(O)Cn1c(=O)[nH][nH]c1=O.
What is the InChIKey of 4-(2-hydroxy-2-methylbutyl)-1,2,4-triazolidine-3,5-dione?
The InChIKey is JHDUDZHXAKKIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O3/c1-3-7(2,13)4-10-5(11)8-9-6(10)12/h13H,3-4H2,1-2H3,(H,8,11)(H,9,12).
What are the key properties of 4-(2-hydroxy-2-methylbutyl)-1,2,4-triazolidine-3,5-dione?
4-(2-hydroxy-2-methylbutyl)-1,2,4-triazolidine-3,5-dione has a molecular weight of 187.20 g/mol, XLogP of -0.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-2-methylbutyl)-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 107409933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).