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

C7H14N4O2 — CID 107409376

IUPAC4-(5-aminopentyl)-1,2,4-triazolidine-3,5-dione
SMILESNCCCCCn1c(=O)[nH][nH]c1=O
InChIInChI=1S/C7H14N4O2/c8-4-2-1-3-5-11-6(12)9-10-7(11)13/h1-5,8H2,(H,9,12)(H,10,13)
InChIKeyIODJXDXMQWSGSQ-UHFFFAOYSA-N
MW186.21 g/mol
LogP-1.01
Rot. Bonds5

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

4-(5-aminopentyl)-1,2,4-triazolidine-3,5-dione (PubChem CID 107409376) has the molecular formula C7H14N4O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-(5-aminopentyl)-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-(5-aminopentyl)-1,2,4-triazolidine-3,5-dione
PubChem CID107409376
Molecular FormulaC7H14N4O2
Molecular Weight186.21 g/mol
Exact Mass186.11
IUPAC Name4-(5-aminopentyl)-1,2,4-triazolidine-3,5-dione
SMILESNCCCCCn1c(=O)[nH][nH]c1=O
InChIInChI=1S/C7H14N4O2/c8-4-2-1-3-5-11-6(12)9-10-7(11)13/h1-5,8H2,(H,9,12)(H,10,13)
InChIKeyIODJXDXMQWSGSQ-UHFFFAOYSA-N
XLogP-1.01
TPSA96.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-aminopentyl)-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-(5-aminopentyl)-1,2,4-triazolidine-3,5-dione (CID 107409376) is 4-(5-aminopentyl)-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-(5-aminopentyl)-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-(5-aminopentyl)-1,2,4-triazolidine-3,5-dione is NCCCCCn1c(=O)[nH][nH]c1=O.
What is the InChIKey of 4-(5-aminopentyl)-1,2,4-triazolidine-3,5-dione?
The InChIKey is IODJXDXMQWSGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O2/c8-4-2-1-3-5-11-6(12)9-10-7(11)13/h1-5,8H2,(H,9,12)(H,10,13).
What are the key properties of 4-(5-aminopentyl)-1,2,4-triazolidine-3,5-dione?
4-(5-aminopentyl)-1,2,4-triazolidine-3,5-dione has a molecular weight of 186.21 g/mol, XLogP of -1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-aminopentyl)-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 107409376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).