4-(4-aminobutan-2-yl)-1,2,4-triazolidine-3,5-dione

C6H12N4O2 — CID 107409367

IUPAC4-(4-aminobutan-2-yl)-1,2,4-triazolidine-3,5-dione
SMILESCC(CCN)n1c(=O)[nH][nH]c1=O
InChIInChI=1S/C6H12N4O2/c1-4(2-3-7)10-5(11)8-9-6(10)12/h4H,2-3,7H2,1H3,(H,8,11)(H,9,12)
InChIKeyPTHPAMYPBKEXPR-UHFFFAOYSA-N
MW172.19 g/mol
LogP-1.23
Rot. Bonds3

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

4-(4-aminobutan-2-yl)-1,2,4-triazolidine-3,5-dione (PubChem CID 107409367) has the molecular formula C6H12N4O2 and a molecular weight of 172.19 g/mol. Its IUPAC name is 4-(4-aminobutan-2-yl)-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-(4-aminobutan-2-yl)-1,2,4-triazolidine-3,5-dione
PubChem CID107409367
Molecular FormulaC6H12N4O2
Molecular Weight172.19 g/mol
Exact Mass172.10
IUPAC Name4-(4-aminobutan-2-yl)-1,2,4-triazolidine-3,5-dione
SMILESCC(CCN)n1c(=O)[nH][nH]c1=O
InChIInChI=1S/C6H12N4O2/c1-4(2-3-7)10-5(11)8-9-6(10)12/h4H,2-3,7H2,1H3,(H,8,11)(H,9,12)
InChIKeyPTHPAMYPBKEXPR-UHFFFAOYSA-N
XLogP-1.23
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 ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutan-2-yl)-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-(4-aminobutan-2-yl)-1,2,4-triazolidine-3,5-dione (CID 107409367) is 4-(4-aminobutan-2-yl)-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-(4-aminobutan-2-yl)-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-(4-aminobutan-2-yl)-1,2,4-triazolidine-3,5-dione is CC(CCN)n1c(=O)[nH][nH]c1=O.
What is the InChIKey of 4-(4-aminobutan-2-yl)-1,2,4-triazolidine-3,5-dione?
The InChIKey is PTHPAMYPBKEXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O2/c1-4(2-3-7)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-(4-aminobutan-2-yl)-1,2,4-triazolidine-3,5-dione?
4-(4-aminobutan-2-yl)-1,2,4-triazolidine-3,5-dione has a molecular weight of 172.19 g/mol, XLogP of -1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutan-2-yl)-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 107409367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).