4-(3-amino-2-methylpropyl)-1,2,4-triazolidine-3,5-dione

C6H12N4O2 — CID 107409372

IUPAC4-(3-amino-2-methylpropyl)-1,2,4-triazolidine-3,5-dione
SMILESCC(CN)Cn1c(=O)[nH][nH]c1=O
InChIInChI=1S/C6H12N4O2/c1-4(2-7)3-10-5(11)8-9-6(10)12/h4H,2-3,7H2,1H3,(H,8,11)(H,9,12)
InChIKeyNODRQVJCXUBSDO-UHFFFAOYSA-N
MW172.19 g/mol
LogP-1.54
Rot. Bonds3

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

4-(3-amino-2-methylpropyl)-1,2,4-triazolidine-3,5-dione (PubChem CID 107409372) has the molecular formula C6H12N4O2 and a molecular weight of 172.19 g/mol. Its IUPAC name is 4-(3-amino-2-methylpropyl)-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-(3-amino-2-methylpropyl)-1,2,4-triazolidine-3,5-dione
PubChem CID107409372
Molecular FormulaC6H12N4O2
Molecular Weight172.19 g/mol
Exact Mass172.10
IUPAC Name4-(3-amino-2-methylpropyl)-1,2,4-triazolidine-3,5-dione
SMILESCC(CN)Cn1c(=O)[nH][nH]c1=O
InChIInChI=1S/C6H12N4O2/c1-4(2-7)3-10-5(11)8-9-6(10)12/h4H,2-3,7H2,1H3,(H,8,11)(H,9,12)
InChIKeyNODRQVJCXUBSDO-UHFFFAOYSA-N
XLogP-1.54
TPSA96.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-methylpropyl)-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-(3-amino-2-methylpropyl)-1,2,4-triazolidine-3,5-dione (CID 107409372) is 4-(3-amino-2-methylpropyl)-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-(3-amino-2-methylpropyl)-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-(3-amino-2-methylpropyl)-1,2,4-triazolidine-3,5-dione is CC(CN)Cn1c(=O)[nH][nH]c1=O.
What is the InChIKey of 4-(3-amino-2-methylpropyl)-1,2,4-triazolidine-3,5-dione?
The InChIKey is NODRQVJCXUBSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O2/c1-4(2-7)3-10-5(11)8-9-6(10)12/h4H,2-3,7H2,1H3,(H,8,11)(H,9,12).
What are the key properties of 4-(3-amino-2-methylpropyl)-1,2,4-triazolidine-3,5-dione?
4-(3-amino-2-methylpropyl)-1,2,4-triazolidine-3,5-dione has a molecular weight of 172.19 g/mol, XLogP of -1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-methylpropyl)-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 107409372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).