2-(4-methylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole

C10H7F3N2S — CID 176952533

IUPAC2-(4-methylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCc1ccc(-c2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C10H7F3N2S/c1-6-2-4-7(5-3-6)8-14-15-9(16-8)10(11,12)13/h2-5H,1H3
InChIKeyLVGJKTYUOCIFJC-UHFFFAOYSA-N
MW244.24 g/mol
LogP3.53
Rot. Bonds1

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

2-(4-methylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 176952533) has the molecular formula C10H7F3N2S and a molecular weight of 244.24 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID176952533
Molecular FormulaC10H7F3N2S
Molecular Weight244.24 g/mol
Exact Mass244.03
IUPAC Name2-(4-methylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCc1ccc(-c2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C10H7F3N2S/c1-6-2-4-7(5-3-6)8-14-15-9(16-8)10(11,12)13/h2-5H,1H3
InChIKeyLVGJKTYUOCIFJC-UHFFFAOYSA-N
XLogP3.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4-methylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 176952533) is 2-(4-methylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-methylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-methylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole is Cc1ccc(-c2nnc(C(F)(F)F)s2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is LVGJKTYUOCIFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2S/c1-6-2-4-7(5-3-6)8-14-15-9(16-8)10(11,12)13/h2-5H,1H3.
What are the key properties of 2-(4-methylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-(4-methylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 244.24 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 176952533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).