1-hexyl-2-phenyl-1,2,4-triazolidine-3,5-dione

C14H19N3O2 — CID 3063574

IUPAC1-hexyl-2-phenyl-1,2,4-triazolidine-3,5-dione
SMILESCCCCCCn1c(=O)[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C14H19N3O2/c1-2-3-4-8-11-16-13(18)15-14(19)17(16)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,15,18,19)
InChIKeySMJUUWGWPHPKAJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.91
Rot. Bonds6

About 1-hexyl-2-phenyl-1,2,4-triazolidine-3,5-dione

1-hexyl-2-phenyl-1,2,4-triazolidine-3,5-dione (PubChem CID 3063574) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-hexyl-2-phenyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name1-hexyl-2-phenyl-1,2,4-triazolidine-3,5-dione
PubChem CID3063574
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-hexyl-2-phenyl-1,2,4-triazolidine-3,5-dione
SMILESCCCCCCn1c(=O)[nH]c(=O)n1-c1ccccc1
InChIInChI=1S/C14H19N3O2/c1-2-3-4-8-11-16-13(18)15-14(19)17(16)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,15,18,19)
InChIKeySMJUUWGWPHPKAJ-UHFFFAOYSA-N
XLogP1.91
TPSA59.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
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 1-hexyl-2-phenyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 1-hexyl-2-phenyl-1,2,4-triazolidine-3,5-dione (CID 3063574) is 1-hexyl-2-phenyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 1-hexyl-2-phenyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 1-hexyl-2-phenyl-1,2,4-triazolidine-3,5-dione is CCCCCCn1c(=O)[nH]c(=O)n1-c1ccccc1.
What is the InChIKey of 1-hexyl-2-phenyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is SMJUUWGWPHPKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-2-3-4-8-11-16-13(18)15-14(19)17(16)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3,(H,15,18,19).
What are the key properties of 1-hexyl-2-phenyl-1,2,4-triazolidine-3,5-dione?
1-hexyl-2-phenyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 261.32 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-phenyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 3063574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).