3,5-dichloroaniline;4-methylthiadiazole-5-carboxylic acid

C10H9Cl2N3O2S — CID 70612448

IUPAC3,5-dichloroaniline;4-methylthiadiazole-5-carboxylic acid
SMILESCc1nnsc1C(=O)O.Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C6H5Cl2N.C4H4N2O2S/c7-4-1-5(8)3-6(9)2-4;1-2-3(4(7)8)9-6-5-2/h1-3H,9H2;1H3,(H,7,8)
InChIKeyHBYAXKPWFXWHAH-UHFFFAOYSA-N
MW306.17 g/mol
LogP3.12
Rot. Bonds1

About 3,5-dichloroaniline;4-methylthiadiazole-5-carboxylic acid

3,5-dichloroaniline;4-methylthiadiazole-5-carboxylic acid (PubChem CID 70612448) has the molecular formula C10H9Cl2N3O2S and a molecular weight of 306.17 g/mol. Its IUPAC name is 3,5-dichloroaniline;4-methylthiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name3,5-dichloroaniline;4-methylthiadiazole-5-carboxylic acid
PubChem CID70612448
Molecular FormulaC10H9Cl2N3O2S
Molecular Weight306.17 g/mol
Exact Mass304.98
IUPAC Name3,5-dichloroaniline;4-methylthiadiazole-5-carboxylic acid
SMILESCc1nnsc1C(=O)O.Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C6H5Cl2N.C4H4N2O2S/c7-4-1-5(8)3-6(9)2-4;1-2-3(4(7)8)9-6-5-2/h1-3H,9H2;1H3,(H,7,8)
InChIKeyHBYAXKPWFXWHAH-UHFFFAOYSA-N
XLogP3.12
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloroaniline;4-methylthiadiazole-5-carboxylic acid?
The IUPAC name of 3,5-dichloroaniline;4-methylthiadiazole-5-carboxylic acid (CID 70612448) is 3,5-dichloroaniline;4-methylthiadiazole-5-carboxylic acid.
What is the SMILES notation for 3,5-dichloroaniline;4-methylthiadiazole-5-carboxylic acid?
The canonical SMILES for 3,5-dichloroaniline;4-methylthiadiazole-5-carboxylic acid is Cc1nnsc1C(=O)O.Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloroaniline;4-methylthiadiazole-5-carboxylic acid?
The InChIKey is HBYAXKPWFXWHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2N.C4H4N2O2S/c7-4-1-5(8)3-6(9)2-4;1-2-3(4(7)8)9-6-5-2/h1-3H,9H2;1H3,(H,7,8).
What are the key properties of 3,5-dichloroaniline;4-methylthiadiazole-5-carboxylic acid?
3,5-dichloroaniline;4-methylthiadiazole-5-carboxylic acid has a molecular weight of 306.17 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloroaniline;4-methylthiadiazole-5-carboxylic acid is sourced from PubChem (CID 70612448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).