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

C9H4BrN3OS — CID 64625267

IUPAC3-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]benzonitrile
SMILESN#Cc1cccc(Oc2nnc(Br)s2)c1
InChIInChI=1S/C9H4BrN3OS/c10-8-12-13-9(15-8)14-7-3-1-2-6(4-7)5-11/h1-4H
InChIKeyBSFOGXFNEKFAMM-UHFFFAOYSA-N
MW282.12 g/mol
LogP2.96
Rot. Bonds2

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

3-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]benzonitrile (PubChem CID 64625267) has the molecular formula C9H4BrN3OS and a molecular weight of 282.12 g/mol. Its IUPAC name is 3-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]benzonitrile.

Molecular Properties

Compound Name3-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]benzonitrile
PubChem CID64625267
Molecular FormulaC9H4BrN3OS
Molecular Weight282.12 g/mol
Exact Mass280.93
IUPAC Name3-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]benzonitrile
SMILESN#Cc1cccc(Oc2nnc(Br)s2)c1
InChIInChI=1S/C9H4BrN3OS/c10-8-12-13-9(15-8)14-7-3-1-2-6(4-7)5-11/h1-4H
InChIKeyBSFOGXFNEKFAMM-UHFFFAOYSA-N
XLogP2.96
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.12
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]benzonitrile?
The IUPAC name of 3-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]benzonitrile (CID 64625267) is 3-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]benzonitrile.
What is the SMILES notation for 3-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]benzonitrile?
The canonical SMILES for 3-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]benzonitrile is N#Cc1cccc(Oc2nnc(Br)s2)c1.
What is the InChIKey of 3-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]benzonitrile?
The InChIKey is BSFOGXFNEKFAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrN3OS/c10-8-12-13-9(15-8)14-7-3-1-2-6(4-7)5-11/h1-4H.
What are the key properties of 3-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]benzonitrile?
3-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]benzonitrile has a molecular weight of 282.12 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1,3,4-thiadiazol-2-yl)oxy]benzonitrile is sourced from PubChem (CID 64625267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).