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

C11H10N4O3 — CID 107409865

IUPAC4-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1-c1cc(C#CCCO)ccn1
InChIInChI=1S/C11H10N4O3/c16-6-2-1-3-8-4-5-12-9(7-8)15-10(17)13-14-11(15)18/h4-5,7,16H,2,6H2,(H,13,17)(H,14,18)
InChIKeyHSBJTROTCHHDOX-UHFFFAOYSA-N
MW246.23 g/mol
LogP-1.02
Rot. Bonds2

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

4-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1,2,4-triazolidine-3,5-dione (PubChem CID 107409865) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 4-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1,2,4-triazolidine-3,5-dione
PubChem CID107409865
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name4-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1-c1cc(C#CCCO)ccn1
InChIInChI=1S/C11H10N4O3/c16-6-2-1-3-8-4-5-12-9(7-8)15-10(17)13-14-11(15)18/h4-5,7,16H,2,6H2,(H,13,17)(H,14,18)
InChIKeyHSBJTROTCHHDOX-UHFFFAOYSA-N
XLogP-1.02
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

3-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 102821873
1-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]pyrrolidin-2-one
CID 102821869
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-2-methylsulfanylacetamide
CID 102821240
2-(diethylsulfamoylamino)-4-(4-hydroxybut-1-ynyl)pyridine
CID 102821702
4-[2-(methylsulfamoylamino)-4-pyridinyl]but-3-yn-1-ol
CID 102821691
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]ethanesulfonamide
CID 102821679
4-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-1,2,4-triazolidine-3,5-dione
CID 107409855
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]cyclopentanecarboxamide
CID 102821245
4,4,4-trifluoro-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]butanamide
CID 102821162
2-ethoxy-N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]acetamide
CID 102821194
4-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-1H-1,2,4-triazol-5-one
CID 107410691
N-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1-methylimidazole-4-sulfonamide
CID 102821699

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1,2,4-triazolidine-3,5-dione (CID 107409865) is 4-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1,2,4-triazolidine-3,5-dione is O=c1[nH][nH]c(=O)n1-c1cc(C#CCCO)ccn1.
What is the InChIKey of 4-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1,2,4-triazolidine-3,5-dione?
The InChIKey is HSBJTROTCHHDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c16-6-2-1-3-8-4-5-12-9(7-8)15-10(17)13-14-11(15)18/h4-5,7,16H,2,6H2,(H,13,17)(H,14,18).
What are the key properties of 4-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1,2,4-triazolidine-3,5-dione?
4-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1,2,4-triazolidine-3,5-dione has a molecular weight of 246.23 g/mol, XLogP of -1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 107409865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).