3-[(E)-hex-4-enoxy]-4-pyridin-3-yl-1,2,5-thiadiazole

C13H15N3OS — CID 19075354

IUPAC3-[(E)-hex-4-enoxy]-4-pyridin-3-yl-1,2,5-thiadiazole
SMILESC/C=C/CCCOc1nsnc1-c1cccnc1
InChIInChI=1S/C13H15N3OS/c1-2-3-4-5-9-17-13-12(15-18-16-13)11-7-6-8-14-10-11/h2-3,6-8,10H,4-5,9H2,1H3/b3-2+
InChIKeyPKMWXDYEECJVPU-NSCUHMNNSA-N
MW261.35 g/mol
LogP3.34
Rot. Bonds6

About 3-[(E)-hex-4-enoxy]-4-pyridin-3-yl-1,2,5-thiadiazole

3-[(E)-hex-4-enoxy]-4-pyridin-3-yl-1,2,5-thiadiazole (PubChem CID 19075354) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[(E)-hex-4-enoxy]-4-pyridin-3-yl-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[(E)-hex-4-enoxy]-4-pyridin-3-yl-1,2,5-thiadiazole
PubChem CID19075354
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-[(E)-hex-4-enoxy]-4-pyridin-3-yl-1,2,5-thiadiazole
SMILESC/C=C/CCCOc1nsnc1-c1cccnc1
InChIInChI=1S/C13H15N3OS/c1-2-3-4-5-9-17-13-12(15-18-16-13)11-7-6-8-14-10-11/h2-3,6-8,10H,4-5,9H2,1H3/b3-2+
InChIKeyPKMWXDYEECJVPU-NSCUHMNNSA-N
XLogP3.34
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-hex-4-enoxy]-4-pyridin-3-yl-1,2,5-thiadiazole?
The IUPAC name of 3-[(E)-hex-4-enoxy]-4-pyridin-3-yl-1,2,5-thiadiazole (CID 19075354) is 3-[(E)-hex-4-enoxy]-4-pyridin-3-yl-1,2,5-thiadiazole.
What is the SMILES notation for 3-[(E)-hex-4-enoxy]-4-pyridin-3-yl-1,2,5-thiadiazole?
The canonical SMILES for 3-[(E)-hex-4-enoxy]-4-pyridin-3-yl-1,2,5-thiadiazole is C/C=C/CCCOc1nsnc1-c1cccnc1.
What is the InChIKey of 3-[(E)-hex-4-enoxy]-4-pyridin-3-yl-1,2,5-thiadiazole?
The InChIKey is PKMWXDYEECJVPU-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-3-4-5-9-17-13-12(15-18-16-13)11-7-6-8-14-10-11/h2-3,6-8,10H,4-5,9H2,1H3/b3-2+.
What are the key properties of 3-[(E)-hex-4-enoxy]-4-pyridin-3-yl-1,2,5-thiadiazole?
3-[(E)-hex-4-enoxy]-4-pyridin-3-yl-1,2,5-thiadiazole has a molecular weight of 261.35 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-hex-4-enoxy]-4-pyridin-3-yl-1,2,5-thiadiazole is sourced from PubChem (CID 19075354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).