3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzonitrile

C9H3ClFN3S — CID 66425307

IUPAC3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-c2nsnc2Cl)c1
InChIInChI=1S/C9H3ClFN3S/c10-9-8(13-15-14-9)6-1-5(4-12)2-7(11)3-6/h1-3H
InChIKeyJGPODAUCWBRJJO-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.87
Rot. Bonds1

About 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzonitrile

3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzonitrile (PubChem CID 66425307) has the molecular formula C9H3ClFN3S and a molecular weight of 239.66 g/mol. Its IUPAC name is 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzonitrile
PubChem CID66425307
Molecular FormulaC9H3ClFN3S
Molecular Weight239.66 g/mol
Exact Mass238.97
IUPAC Name3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(-c2nsnc2Cl)c1
InChIInChI=1S/C9H3ClFN3S/c10-9-8(13-15-14-9)6-1-5(4-12)2-7(11)3-6/h1-3H
InChIKeyJGPODAUCWBRJJO-UHFFFAOYSA-N
XLogP2.87
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzonitrile?
The IUPAC name of 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzonitrile (CID 66425307) is 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzonitrile is N#Cc1cc(F)cc(-c2nsnc2Cl)c1.
What is the InChIKey of 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzonitrile?
The InChIKey is JGPODAUCWBRJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClFN3S/c10-9-8(13-15-14-9)6-1-5(4-12)2-7(11)3-6/h1-3H.
What are the key properties of 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzonitrile?
3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzonitrile has a molecular weight of 239.66 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 66425307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).