4-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-1,2,4-triazolidine-3,5-dione

C12H10FN3O3 — CID 107409855

IUPAC4-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1-c1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C12H10FN3O3/c13-10-7-9(16-11(18)14-15-12(16)19)5-4-8(10)3-1-2-6-17/h4-5,7,17H,2,6H2,(H,14,18)(H,15,19)
InChIKeyPVUPXRLOGOXRBN-UHFFFAOYSA-N
MW263.23 g/mol
LogP-0.27
Rot. Bonds2

About 4-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-1,2,4-triazolidine-3,5-dione

4-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-1,2,4-triazolidine-3,5-dione (PubChem CID 107409855) has the molecular formula C12H10FN3O3 and a molecular weight of 263.23 g/mol. Its IUPAC name is 4-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-1,2,4-triazolidine-3,5-dione
PubChem CID107409855
Molecular FormulaC12H10FN3O3
Molecular Weight263.23 g/mol
Exact Mass263.07
IUPAC Name4-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1-c1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C12H10FN3O3/c13-10-7-9(16-11(18)14-15-12(16)19)5-4-8(10)3-1-2-6-17/h4-5,7,17H,2,6H2,(H,14,18)(H,15,19)
InChIKeyPVUPXRLOGOXRBN-UHFFFAOYSA-N
XLogP-0.27
TPSA90.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-1,2,4-triazolidine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-1,2,4-triazolidine-3,5-dione (CID 107409855) is 4-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-1,2,4-triazolidine-3,5-dione is O=c1[nH][nH]c(=O)n1-c1ccc(C#CCCO)c(F)c1.
What is the InChIKey of 4-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-1,2,4-triazolidine-3,5-dione?
The InChIKey is PVUPXRLOGOXRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O3/c13-10-7-9(16-11(18)14-15-12(16)19)5-4-8(10)3-1-2-6-17/h4-5,7,17H,2,6H2,(H,14,18)(H,15,19).
What are the key properties of 4-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-1,2,4-triazolidine-3,5-dione?
4-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-1,2,4-triazolidine-3,5-dione has a molecular weight of 263.23 g/mol, XLogP of -0.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 107409855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).