4-[4-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]phenoxy]benzonitrile

C17H13N3O2S — CID 133428811

IUPAC4-[4-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]phenoxy]benzonitrile
SMILESCCc1nsc(Oc2ccc(Oc3ccc(C#N)cc3)cc2)n1
InChIInChI=1S/C17H13N3O2S/c1-2-16-19-17(23-20-16)22-15-9-7-14(8-10-15)21-13-5-3-12(11-18)4-6-13/h3-10H,2H2,1H3
InChIKeyPQFQLYLCNUMFRJ-UHFFFAOYSA-N
MW323.38 g/mol
LogP4.56
Rot. Bonds5

About 4-[4-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]phenoxy]benzonitrile

4-[4-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]phenoxy]benzonitrile (PubChem CID 133428811) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 4-[4-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]phenoxy]benzonitrile
PubChem CID133428811
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name4-[4-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]phenoxy]benzonitrile
SMILESCCc1nsc(Oc2ccc(Oc3ccc(C#N)cc3)cc2)n1
InChIInChI=1S/C17H13N3O2S/c1-2-16-19-17(23-20-16)22-15-9-7-14(8-10-15)21-13-5-3-12(11-18)4-6-13/h3-10H,2H2,1H3
InChIKeyPQFQLYLCNUMFRJ-UHFFFAOYSA-N
XLogP4.56
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-propylphenoxy)benzonitrile
CID 20986267
4-(2-ethyl-6-hydrazinylpyrimidin-4-yl)oxybenzonitrile
CID 80939564
4-(2-ethyl-6-hydrazinyl-5-methylpyrimidin-4-yl)oxybenzonitrile
CID 81000728
4-[3-(4-cyanophenoxy)-4-ethylphenoxy]benzonitrile
CID 19038454
4-[[4-chloro-5-(chloromethyl)-1,3-thiazol-2-yl]oxy]benzonitrile
CID 80687230
4-methoxy(13C)benzonitrile
CID 175991125
4-(4-propanoylphenoxy)benzonitrile
CID 103604232
4-[4-(methylamino)phenoxy]benzonitrile
CID 15622757
argon;4-(4-chlorophenoxy)benzonitrile
CID 158538207
4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]benzonitrile
CID 58974961
4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)oxy]benzonitrile
CID 162501099
2-fluoro-4-[(3-propyl-1,2,4-thiadiazol-5-yl)oxy]aniline
CID 65273845

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]phenoxy]benzonitrile?
The IUPAC name of 4-[4-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]phenoxy]benzonitrile (CID 133428811) is 4-[4-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]phenoxy]benzonitrile?
The canonical SMILES for 4-[4-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]phenoxy]benzonitrile is CCc1nsc(Oc2ccc(Oc3ccc(C#N)cc3)cc2)n1.
What is the InChIKey of 4-[4-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]phenoxy]benzonitrile?
The InChIKey is PQFQLYLCNUMFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-2-16-19-17(23-20-16)22-15-9-7-14(8-10-15)21-13-5-3-12(11-18)4-6-13/h3-10H,2H2,1H3.
What are the key properties of 4-[4-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]phenoxy]benzonitrile?
4-[4-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]phenoxy]benzonitrile has a molecular weight of 323.38 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-ethyl-1,2,4-thiadiazol-5-yl)oxy]phenoxy]benzonitrile is sourced from PubChem (CID 133428811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).