(4-tert-butylthiadiazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone

C14H13F3N2OS — CID 105095545

IUPAC(4-tert-butylthiadiazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESCC(C)(C)c1nnsc1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N2OS/c1-13(2,3)12-11(21-19-18-12)10(20)8-4-6-9(7-5-8)14(15,16)17/h4-7H,1-3H3
InChIKeyWRGAQXJTTPFTCG-UHFFFAOYSA-N
MW314.33 g/mol
LogP4.09
Rot. Bonds2

About (4-tert-butylthiadiazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone

(4-tert-butylthiadiazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 105095545) has the molecular formula C14H13F3N2OS and a molecular weight of 314.33 g/mol. Its IUPAC name is (4-tert-butylthiadiazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-tert-butylthiadiazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone
PubChem CID105095545
Molecular FormulaC14H13F3N2OS
Molecular Weight314.33 g/mol
Exact Mass314.07
IUPAC Name(4-tert-butylthiadiazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESCC(C)(C)c1nnsc1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N2OS/c1-13(2,3)12-11(21-19-18-12)10(20)8-4-6-9(7-5-8)14(15,16)17/h4-7H,1-3H3
InChIKeyWRGAQXJTTPFTCG-UHFFFAOYSA-N
XLogP4.09
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylthiadiazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (4-tert-butylthiadiazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone (CID 105095545) is (4-tert-butylthiadiazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (4-tert-butylthiadiazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (4-tert-butylthiadiazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone is CC(C)(C)c1nnsc1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4-tert-butylthiadiazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is WRGAQXJTTPFTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2OS/c1-13(2,3)12-11(21-19-18-12)10(20)8-4-6-9(7-5-8)14(15,16)17/h4-7H,1-3H3.
What are the key properties of (4-tert-butylthiadiazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone?
(4-tert-butylthiadiazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 314.33 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylthiadiazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 105095545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).