5-(4-chloro-2-nitrophenoxy)-3-methyl-1,2,4-thiadiazole

C9H6ClN3O3S — CID 133426204

IUPAC5-(4-chloro-2-nitrophenoxy)-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(Oc2ccc(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C9H6ClN3O3S/c1-5-11-9(17-12-5)16-8-3-2-6(10)4-7(8)13(14)15/h2-4H,1H3
InChIKeyXBJUQOAZXHLVLA-UHFFFAOYSA-N
MW271.69 g/mol
LogP3.20
Rot. Bonds3

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

5-(4-chloro-2-nitrophenoxy)-3-methyl-1,2,4-thiadiazole (PubChem CID 133426204) has the molecular formula C9H6ClN3O3S and a molecular weight of 271.69 g/mol. Its IUPAC name is 5-(4-chloro-2-nitrophenoxy)-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(4-chloro-2-nitrophenoxy)-3-methyl-1,2,4-thiadiazole
PubChem CID133426204
Molecular FormulaC9H6ClN3O3S
Molecular Weight271.69 g/mol
Exact Mass270.98
IUPAC Name5-(4-chloro-2-nitrophenoxy)-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(Oc2ccc(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C9H6ClN3O3S/c1-5-11-9(17-12-5)16-8-3-2-6(10)4-7(8)13(14)15/h2-4H,1H3
InChIKeyXBJUQOAZXHLVLA-UHFFFAOYSA-N
XLogP3.20
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.69
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

5-(2-bromo-4-chlorophenoxy)-3-methyl-1,2,4-thiadiazole
CID 133424725
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)oxy]benzoic acid
CID 65273212
2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole
CID 56575862
2-chloro-4-(4-chloro-2-nitrophenoxy)-6-methoxy-1,3,5-triazine
CID 62859653
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386
2-(4-chloro-2-nitrophenoxy)-6-methylpyrimidine-4-carboxylic acid
CID 107554753
4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile
CID 81281543
2-bromo-6-(4-chloro-2-nitrophenoxy)pyridine
CID 63961282
4-chloro-6-(4-chloro-2-nitrophenoxy)-N-methyl-1,3,5-triazin-2-amine
CID 80860682
2-chloro-3-(4-chloro-2-nitrophenoxy)pyridine
CID 12569050
[4-(4-chloro-2-nitrophenoxy)-3-methylphenyl]methanol
CID 62122577

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-nitrophenoxy)-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-(4-chloro-2-nitrophenoxy)-3-methyl-1,2,4-thiadiazole (CID 133426204) is 5-(4-chloro-2-nitrophenoxy)-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(4-chloro-2-nitrophenoxy)-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(4-chloro-2-nitrophenoxy)-3-methyl-1,2,4-thiadiazole is Cc1nsc(Oc2ccc(Cl)cc2[N+](=O)[O-])n1.
What is the InChIKey of 5-(4-chloro-2-nitrophenoxy)-3-methyl-1,2,4-thiadiazole?
The InChIKey is XBJUQOAZXHLVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O3S/c1-5-11-9(17-12-5)16-8-3-2-6(10)4-7(8)13(14)15/h2-4H,1H3.
What are the key properties of 5-(4-chloro-2-nitrophenoxy)-3-methyl-1,2,4-thiadiazole?
5-(4-chloro-2-nitrophenoxy)-3-methyl-1,2,4-thiadiazole has a molecular weight of 271.69 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-nitrophenoxy)-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 133426204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).