3-hexoxy-4-pyridin-3-yl-1,2,5-thiadiazole

C13H17N3OS — CID 15180135

IUPAC3-hexoxy-4-pyridin-3-yl-1,2,5-thiadiazole
SMILESCCCCCCOc1nsnc1-c1cccnc1
InChIInChI=1S/C13H17N3OS/c1-2-3-4-5-9-17-13-12(15-18-16-13)11-7-6-8-14-10-11/h6-8,10H,2-5,9H2,1H3
InChIKeyVJUYUCDQCJLBOZ-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.56
Rot. Bonds7

About 3-hexoxy-4-pyridin-3-yl-1,2,5-thiadiazole

3-hexoxy-4-pyridin-3-yl-1,2,5-thiadiazole (PubChem CID 15180135) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 3-hexoxy-4-pyridin-3-yl-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-hexoxy-4-pyridin-3-yl-1,2,5-thiadiazole
PubChem CID15180135
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name3-hexoxy-4-pyridin-3-yl-1,2,5-thiadiazole
SMILESCCCCCCOc1nsnc1-c1cccnc1
InChIInChI=1S/C13H17N3OS/c1-2-3-4-5-9-17-13-12(15-18-16-13)11-7-6-8-14-10-11/h6-8,10H,2-5,9H2,1H3
InChIKeyVJUYUCDQCJLBOZ-UHFFFAOYSA-N
XLogP3.56
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-hexoxy-4-pyridin-3-yl-1,2,5-thiadiazole?
The IUPAC name of 3-hexoxy-4-pyridin-3-yl-1,2,5-thiadiazole (CID 15180135) is 3-hexoxy-4-pyridin-3-yl-1,2,5-thiadiazole.
What is the SMILES notation for 3-hexoxy-4-pyridin-3-yl-1,2,5-thiadiazole?
The canonical SMILES for 3-hexoxy-4-pyridin-3-yl-1,2,5-thiadiazole is CCCCCCOc1nsnc1-c1cccnc1.
What is the InChIKey of 3-hexoxy-4-pyridin-3-yl-1,2,5-thiadiazole?
The InChIKey is VJUYUCDQCJLBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-2-3-4-5-9-17-13-12(15-18-16-13)11-7-6-8-14-10-11/h6-8,10H,2-5,9H2,1H3.
What are the key properties of 3-hexoxy-4-pyridin-3-yl-1,2,5-thiadiazole?
3-hexoxy-4-pyridin-3-yl-1,2,5-thiadiazole has a molecular weight of 263.37 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-4-pyridin-3-yl-1,2,5-thiadiazole is sourced from PubChem (CID 15180135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).