3-but-1-enoxy-4-pyridin-3-yl-1,2,5-thiadiazole

C11H11N3OS — CID 139697051

IUPAC3-but-1-enoxy-4-pyridin-3-yl-1,2,5-thiadiazole
SMILESCCC=COc1nsnc1-c1cccnc1
InChIInChI=1S/C11H11N3OS/c1-2-3-7-15-11-10(13-16-14-11)9-5-4-6-12-8-9/h3-8H,2H2,1H3
InChIKeyPIBPPWCTCHVSCN-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.90
Rot. Bonds4

About 3-but-1-enoxy-4-pyridin-3-yl-1,2,5-thiadiazole

3-but-1-enoxy-4-pyridin-3-yl-1,2,5-thiadiazole (PubChem CID 139697051) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 3-but-1-enoxy-4-pyridin-3-yl-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-but-1-enoxy-4-pyridin-3-yl-1,2,5-thiadiazole
PubChem CID139697051
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name3-but-1-enoxy-4-pyridin-3-yl-1,2,5-thiadiazole
SMILESCCC=COc1nsnc1-c1cccnc1
InChIInChI=1S/C11H11N3OS/c1-2-3-7-15-11-10(13-16-14-11)9-5-4-6-12-8-9/h3-8H,2H2,1H3
InChIKeyPIBPPWCTCHVSCN-UHFFFAOYSA-N
XLogP2.90
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-hex-4-enoxy]-4-pyridin-3-yl-1,2,5-thiadiazole
CID 19075354
3-propoxy-4-pyridin-3-yl-1,2,5-thiadiazole;pyridine
CID 174364537
3-pyridin-3-yl-4-[2-[2-[(4-pyridin-3-yl-1,2,5-thiadiazol-3-yl)oxy]ethoxy]ethoxy]-1,2,5-thiadiazole
CID 10928093
3-pyridin-3-yl-4-(6,6,6-trifluorohexan-3-yloxy)-1,2,5-thiadiazole
CID 57128366
3-(2-ethylsulfinylethoxy)-4-pyridin-3-yl-1,2,5-thiadiazole
CID 158191583
3-(cyclopropylmethoxy)-4-pyridin-3-yl-1,2,5-thiadiazole
CID 19075239
N-[2-[(4-pyridin-3-yl-1,2,5-thiadiazol-3-yl)oxy]ethyl]acetamide
CID 139979245
3-hex-1-enoxy-4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazole
CID 139777237
3-[3-(5-methylthiophen-2-yl)propoxy]-4-pyridin-3-yl-1,2,5-thiadiazole
CID 19612613
2-but-1-enoxy-3-methyl-4-pyridin-3-yl-3H-1,2,5-thiadiazole
CID 139697043
3-chloro-4-pyridin-3-yl-1,2,5-thiadiazole;pyridine
CID 160628601
1-[2-[(4-pyridin-3-yl-1,2,5-thiadiazol-3-yl)oxy]ethyl]pyrrolidin-2-one
CID 174401992

Frequently Asked Questions

What is the IUPAC name of 3-but-1-enoxy-4-pyridin-3-yl-1,2,5-thiadiazole?
The IUPAC name of 3-but-1-enoxy-4-pyridin-3-yl-1,2,5-thiadiazole (CID 139697051) is 3-but-1-enoxy-4-pyridin-3-yl-1,2,5-thiadiazole.
What is the SMILES notation for 3-but-1-enoxy-4-pyridin-3-yl-1,2,5-thiadiazole?
The canonical SMILES for 3-but-1-enoxy-4-pyridin-3-yl-1,2,5-thiadiazole is CCC=COc1nsnc1-c1cccnc1.
What is the InChIKey of 3-but-1-enoxy-4-pyridin-3-yl-1,2,5-thiadiazole?
The InChIKey is PIBPPWCTCHVSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-2-3-7-15-11-10(13-16-14-11)9-5-4-6-12-8-9/h3-8H,2H2,1H3.
What are the key properties of 3-but-1-enoxy-4-pyridin-3-yl-1,2,5-thiadiazole?
3-but-1-enoxy-4-pyridin-3-yl-1,2,5-thiadiazole has a molecular weight of 233.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-enoxy-4-pyridin-3-yl-1,2,5-thiadiazole is sourced from PubChem (CID 139697051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).