4-[3-(1H-imidazol-2-yl)propyl]-1,2,4-triazolidine-3,5-dione

C8H11N5O2 — CID 107409796

IUPAC4-[3-(1H-imidazol-2-yl)propyl]-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1CCCc1ncc[nH]1
InChIInChI=1S/C8H11N5O2/c14-7-11-12-8(15)13(7)5-1-2-6-9-3-4-10-6/h3-4H,1-2,5H2,(H,9,10)(H,11,14)(H,12,15)
InChIKeyHTNPDQCSQRNMAZ-UHFFFAOYSA-N
MW209.21 g/mol
LogP-0.78
Rot. Bonds4

About 4-[3-(1H-imidazol-2-yl)propyl]-1,2,4-triazolidine-3,5-dione

4-[3-(1H-imidazol-2-yl)propyl]-1,2,4-triazolidine-3,5-dione (PubChem CID 107409796) has the molecular formula C8H11N5O2 and a molecular weight of 209.21 g/mol. Its IUPAC name is 4-[3-(1H-imidazol-2-yl)propyl]-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-[3-(1H-imidazol-2-yl)propyl]-1,2,4-triazolidine-3,5-dione
PubChem CID107409796
Molecular FormulaC8H11N5O2
Molecular Weight209.21 g/mol
Exact Mass209.09
IUPAC Name4-[3-(1H-imidazol-2-yl)propyl]-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1CCCc1ncc[nH]1
InChIInChI=1S/C8H11N5O2/c14-7-11-12-8(15)13(7)5-1-2-6-9-3-4-10-6/h3-4H,1-2,5H2,(H,9,10)(H,11,14)(H,12,15)
InChIKeyHTNPDQCSQRNMAZ-UHFFFAOYSA-N
XLogP-0.78
TPSA99.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-imidazol-2-yl)propyl]-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-[3-(1H-imidazol-2-yl)propyl]-1,2,4-triazolidine-3,5-dione (CID 107409796) is 4-[3-(1H-imidazol-2-yl)propyl]-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-[3-(1H-imidazol-2-yl)propyl]-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-[3-(1H-imidazol-2-yl)propyl]-1,2,4-triazolidine-3,5-dione is O=c1[nH][nH]c(=O)n1CCCc1ncc[nH]1.
What is the InChIKey of 4-[3-(1H-imidazol-2-yl)propyl]-1,2,4-triazolidine-3,5-dione?
The InChIKey is HTNPDQCSQRNMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O2/c14-7-11-12-8(15)13(7)5-1-2-6-9-3-4-10-6/h3-4H,1-2,5H2,(H,9,10)(H,11,14)(H,12,15).
What are the key properties of 4-[3-(1H-imidazol-2-yl)propyl]-1,2,4-triazolidine-3,5-dione?
4-[3-(1H-imidazol-2-yl)propyl]-1,2,4-triazolidine-3,5-dione has a molecular weight of 209.21 g/mol, XLogP of -0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-imidazol-2-yl)propyl]-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 107409796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).