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

C12H15N3OS — CID 139697043

IUPAC2-but-1-enoxy-3-methyl-4-pyridin-3-yl-3H-1,2,5-thiadiazole
SMILESCCC=CON1SN=C(c2cccnc2)C1C
InChIInChI=1S/C12H15N3OS/c1-3-4-8-16-15-10(2)12(14-17-15)11-6-5-7-13-9-11/h4-10H,3H2,1-2H3
InChIKeyMRXWOSDZIDORDR-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.99
Rot. Bonds4

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

2-but-1-enoxy-3-methyl-4-pyridin-3-yl-3H-1,2,5-thiadiazole (PubChem CID 139697043) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-but-1-enoxy-3-methyl-4-pyridin-3-yl-3H-1,2,5-thiadiazole.

Molecular Properties

Compound Name2-but-1-enoxy-3-methyl-4-pyridin-3-yl-3H-1,2,5-thiadiazole
PubChem CID139697043
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-but-1-enoxy-3-methyl-4-pyridin-3-yl-3H-1,2,5-thiadiazole
SMILESCCC=CON1SN=C(c2cccnc2)C1C
InChIInChI=1S/C12H15N3OS/c1-3-4-8-16-15-10(2)12(14-17-15)11-6-5-7-13-9-11/h4-10H,3H2,1-2H3
InChIKeyMRXWOSDZIDORDR-UHFFFAOYSA-N
XLogP2.99
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-but-1-enoxy-4-pyridin-3-yl-1,2,5-thiadiazole
CID 139697051
3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;propane
CID 144612655
bis(2-methylpropane);3-pyridin-3-ylpyridine
CID 158581875
cyclopenta[c]azepine
CID 638010
3-(3-methyl-2,3-dihydrothiophen-4-yl)pyridine
CID 143076345
3-(2-methyl-1H-diazet-3-yl)pyridine
CID 144904060
3-(2-methoxy-3-pyridin-3-ylphenyl)pyridine
CID 46316374
ethyl 4-pyridin-3-yl-1H-pyrrole-3-carboxylate
CID 53404665
5-ethyl-3-pyridin-3-ylthiophen-2-amine
CID 82366209
3-azulen-6-ylpyridine
CID 86232079
3-(5-propylthiophen-2-yl)pyridine
CID 143245944
3-[(Z)-hept-4-en-2-yl]pyridine
CID 83929814

Frequently Asked Questions

What is the IUPAC name of 2-but-1-enoxy-3-methyl-4-pyridin-3-yl-3H-1,2,5-thiadiazole?
The IUPAC name of 2-but-1-enoxy-3-methyl-4-pyridin-3-yl-3H-1,2,5-thiadiazole (CID 139697043) is 2-but-1-enoxy-3-methyl-4-pyridin-3-yl-3H-1,2,5-thiadiazole.
What is the SMILES notation for 2-but-1-enoxy-3-methyl-4-pyridin-3-yl-3H-1,2,5-thiadiazole?
The canonical SMILES for 2-but-1-enoxy-3-methyl-4-pyridin-3-yl-3H-1,2,5-thiadiazole is CCC=CON1SN=C(c2cccnc2)C1C.
What is the InChIKey of 2-but-1-enoxy-3-methyl-4-pyridin-3-yl-3H-1,2,5-thiadiazole?
The InChIKey is MRXWOSDZIDORDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-3-4-8-16-15-10(2)12(14-17-15)11-6-5-7-13-9-11/h4-10H,3H2,1-2H3.
What are the key properties of 2-but-1-enoxy-3-methyl-4-pyridin-3-yl-3H-1,2,5-thiadiazole?
2-but-1-enoxy-3-methyl-4-pyridin-3-yl-3H-1,2,5-thiadiazole has a molecular weight of 249.34 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-enoxy-3-methyl-4-pyridin-3-yl-3H-1,2,5-thiadiazole is sourced from PubChem (CID 139697043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).