3-chloro-4-(4-nitrophenyl)-1,2,5-thiadiazole

C8H4ClN3O2S — CID 10705299

IUPAC3-chloro-4-(4-nitrophenyl)-1,2,5-thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nsnc2Cl)cc1
InChIInChI=1S/C8H4ClN3O2S/c9-8-7(10-15-11-8)5-1-3-6(4-2-5)12(13)14/h1-4H
InChIKeyYPUGHKSIGWAWSU-UHFFFAOYSA-N
MW241.66 g/mol
LogP2.77
Rot. Bonds2

About 3-chloro-4-(4-nitrophenyl)-1,2,5-thiadiazole

3-chloro-4-(4-nitrophenyl)-1,2,5-thiadiazole (PubChem CID 10705299) has the molecular formula C8H4ClN3O2S and a molecular weight of 241.66 g/mol. Its IUPAC name is 3-chloro-4-(4-nitrophenyl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-chloro-4-(4-nitrophenyl)-1,2,5-thiadiazole
PubChem CID10705299
Molecular FormulaC8H4ClN3O2S
Molecular Weight241.66 g/mol
Exact Mass240.97
IUPAC Name3-chloro-4-(4-nitrophenyl)-1,2,5-thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nsnc2Cl)cc1
InChIInChI=1S/C8H4ClN3O2S/c9-8-7(10-15-11-8)5-1-3-6(4-2-5)12(13)14/h1-4H
InChIKeyYPUGHKSIGWAWSU-UHFFFAOYSA-N
XLogP2.77
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.66
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-nitrophenyl)-1,2,5-thiadiazole?
The IUPAC name of 3-chloro-4-(4-nitrophenyl)-1,2,5-thiadiazole (CID 10705299) is 3-chloro-4-(4-nitrophenyl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-chloro-4-(4-nitrophenyl)-1,2,5-thiadiazole?
The canonical SMILES for 3-chloro-4-(4-nitrophenyl)-1,2,5-thiadiazole is O=[N+]([O-])c1ccc(-c2nsnc2Cl)cc1.
What is the InChIKey of 3-chloro-4-(4-nitrophenyl)-1,2,5-thiadiazole?
The InChIKey is YPUGHKSIGWAWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3O2S/c9-8-7(10-15-11-8)5-1-3-6(4-2-5)12(13)14/h1-4H.
What are the key properties of 3-chloro-4-(4-nitrophenyl)-1,2,5-thiadiazole?
3-chloro-4-(4-nitrophenyl)-1,2,5-thiadiazole has a molecular weight of 241.66 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-nitrophenyl)-1,2,5-thiadiazole is sourced from PubChem (CID 10705299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).