3-but-3-enyl-5-hydroxy-4-pyridin-3-yl-2H-1,2,5-thiadiazole

C11H13N3OS — CID 19705394

IUPAC3-but-3-enyl-5-hydroxy-4-pyridin-3-yl-2H-1,2,5-thiadiazole
SMILESC=CCCC1=C(c2cccnc2)N(O)SN1
InChIInChI=1S/C11H13N3OS/c1-2-3-6-10-11(14(15)16-13-10)9-5-4-7-12-8-9/h2,4-5,7-8,13,15H,1,3,6H2
InChIKeySZLHNVGNTGIMLS-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.57
Rot. Bonds4

About 3-but-3-enyl-5-hydroxy-4-pyridin-3-yl-2H-1,2,5-thiadiazole

3-but-3-enyl-5-hydroxy-4-pyridin-3-yl-2H-1,2,5-thiadiazole (PubChem CID 19705394) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-but-3-enyl-5-hydroxy-4-pyridin-3-yl-2H-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-but-3-enyl-5-hydroxy-4-pyridin-3-yl-2H-1,2,5-thiadiazole
PubChem CID19705394
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name3-but-3-enyl-5-hydroxy-4-pyridin-3-yl-2H-1,2,5-thiadiazole
SMILESC=CCCC1=C(c2cccnc2)N(O)SN1
InChIInChI=1S/C11H13N3OS/c1-2-3-6-10-11(14(15)16-13-10)9-5-4-7-12-8-9/h2,4-5,7-8,13,15H,1,3,6H2
InChIKeySZLHNVGNTGIMLS-UHFFFAOYSA-N
XLogP2.57
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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3-prop-2-enyl-5-pyridin-3-ylimidazol-4-amine
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1-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-amine
CID 70499449
3-(3-buta-1,3-dien-2-ylphenyl)pyridine;ethane
CID 143898131
3-(3,5-diphenylphenyl)pyridine
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3-(5-pyridin-3-ylnaphthalen-1-yl)pyridine
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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-5-hydroxy-4-pyridin-3-yl-2H-1,2,5-thiadiazole?
The IUPAC name of 3-but-3-enyl-5-hydroxy-4-pyridin-3-yl-2H-1,2,5-thiadiazole (CID 19705394) is 3-but-3-enyl-5-hydroxy-4-pyridin-3-yl-2H-1,2,5-thiadiazole.
What is the SMILES notation for 3-but-3-enyl-5-hydroxy-4-pyridin-3-yl-2H-1,2,5-thiadiazole?
The canonical SMILES for 3-but-3-enyl-5-hydroxy-4-pyridin-3-yl-2H-1,2,5-thiadiazole is C=CCCC1=C(c2cccnc2)N(O)SN1.
What is the InChIKey of 3-but-3-enyl-5-hydroxy-4-pyridin-3-yl-2H-1,2,5-thiadiazole?
The InChIKey is SZLHNVGNTGIMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-3-6-10-11(14(15)16-13-10)9-5-4-7-12-8-9/h2,4-5,7-8,13,15H,1,3,6H2.
What are the key properties of 3-but-3-enyl-5-hydroxy-4-pyridin-3-yl-2H-1,2,5-thiadiazole?
3-but-3-enyl-5-hydroxy-4-pyridin-3-yl-2H-1,2,5-thiadiazole has a molecular weight of 235.31 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-5-hydroxy-4-pyridin-3-yl-2H-1,2,5-thiadiazole is sourced from PubChem (CID 19705394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).