2-chloro-5-(3-fluoro-4-methylphenyl)-1,3,4-thiadiazole

C9H6ClFN2S — CID 13318789

IUPAC2-chloro-5-(3-fluoro-4-methylphenyl)-1,3,4-thiadiazole
SMILESCc1ccc(-c2nnc(Cl)s2)cc1F
InChIInChI=1S/C9H6ClFN2S/c1-5-2-3-6(4-7(5)11)8-12-13-9(10)14-8/h2-4H,1H3
InChIKeyBHKXOLDOIHWVLG-UHFFFAOYSA-N
MW228.68 g/mol
LogP3.31
Rot. Bonds1

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

2-chloro-5-(3-fluoro-4-methylphenyl)-1,3,4-thiadiazole (PubChem CID 13318789) has the molecular formula C9H6ClFN2S and a molecular weight of 228.68 g/mol. Its IUPAC name is 2-chloro-5-(3-fluoro-4-methylphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-(3-fluoro-4-methylphenyl)-1,3,4-thiadiazole
PubChem CID13318789
Molecular FormulaC9H6ClFN2S
Molecular Weight228.68 g/mol
Exact Mass227.99
IUPAC Name2-chloro-5-(3-fluoro-4-methylphenyl)-1,3,4-thiadiazole
SMILESCc1ccc(-c2nnc(Cl)s2)cc1F
InChIInChI=1S/C9H6ClFN2S/c1-5-2-3-6(4-7(5)11)8-12-13-9(10)14-8/h2-4H,1H3
InChIKeyBHKXOLDOIHWVLG-UHFFFAOYSA-N
XLogP3.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-fluoro-4-methylphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-(3-fluoro-4-methylphenyl)-1,3,4-thiadiazole (CID 13318789) is 2-chloro-5-(3-fluoro-4-methylphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-(3-fluoro-4-methylphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-(3-fluoro-4-methylphenyl)-1,3,4-thiadiazole is Cc1ccc(-c2nnc(Cl)s2)cc1F.
What is the InChIKey of 2-chloro-5-(3-fluoro-4-methylphenyl)-1,3,4-thiadiazole?
The InChIKey is BHKXOLDOIHWVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFN2S/c1-5-2-3-6(4-7(5)11)8-12-13-9(10)14-8/h2-4H,1H3.
What are the key properties of 2-chloro-5-(3-fluoro-4-methylphenyl)-1,3,4-thiadiazole?
2-chloro-5-(3-fluoro-4-methylphenyl)-1,3,4-thiadiazole has a molecular weight of 228.68 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-fluoro-4-methylphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 13318789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).