5-chloro-4-(3-nitrophenyl)thiadiazole

C8H4ClN3O2S — CID 122163435

IUPAC5-chloro-4-(3-nitrophenyl)thiadiazole
SMILESO=[N+]([O-])c1cccc(-c2nnsc2Cl)c1
InChIInChI=1S/C8H4ClN3O2S/c9-8-7(10-11-15-8)5-2-1-3-6(4-5)12(13)14/h1-4H
InChIKeyRAXOVYVBHMOHJK-UHFFFAOYSA-N
MW241.66 g/mol
LogP2.77
Rot. Bonds2

About 5-chloro-4-(3-nitrophenyl)thiadiazole

5-chloro-4-(3-nitrophenyl)thiadiazole (PubChem CID 122163435) has the molecular formula C8H4ClN3O2S and a molecular weight of 241.66 g/mol. Its IUPAC name is 5-chloro-4-(3-nitrophenyl)thiadiazole.

Molecular Properties

Compound Name5-chloro-4-(3-nitrophenyl)thiadiazole
PubChem CID122163435
Molecular FormulaC8H4ClN3O2S
Molecular Weight241.66 g/mol
Exact Mass240.97
IUPAC Name5-chloro-4-(3-nitrophenyl)thiadiazole
SMILESO=[N+]([O-])c1cccc(-c2nnsc2Cl)c1
InChIInChI=1S/C8H4ClN3O2S/c9-8-7(10-11-15-8)5-2-1-3-6(4-5)12(13)14/h1-4H
InChIKeyRAXOVYVBHMOHJK-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 5-chloro-4-(3-nitrophenyl)thiadiazole?
The IUPAC name of 5-chloro-4-(3-nitrophenyl)thiadiazole (CID 122163435) is 5-chloro-4-(3-nitrophenyl)thiadiazole.
What is the SMILES notation for 5-chloro-4-(3-nitrophenyl)thiadiazole?
The canonical SMILES for 5-chloro-4-(3-nitrophenyl)thiadiazole is O=[N+]([O-])c1cccc(-c2nnsc2Cl)c1.
What is the InChIKey of 5-chloro-4-(3-nitrophenyl)thiadiazole?
The InChIKey is RAXOVYVBHMOHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3O2S/c9-8-7(10-11-15-8)5-2-1-3-6(4-5)12(13)14/h1-4H.
What are the key properties of 5-chloro-4-(3-nitrophenyl)thiadiazole?
5-chloro-4-(3-nitrophenyl)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 5-chloro-4-(3-nitrophenyl)thiadiazole is sourced from PubChem (CID 122163435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).