N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-4-methylthiadiazole-5-carboxamide

C13H12F3N3O2S — CID 71788637

IUPACN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NCC(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3N3O2S/c1-7-11(22-19-18-7)12(21)17-6-10(20)8-2-4-9(5-3-8)13(14,15)16/h2-5,10,20H,6H2,1H3,(H,17,21)
InChIKeyNJDCZJWEEVAVFE-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.33
Rot. Bonds4

About N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-4-methylthiadiazole-5-carboxamide

N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 71788637) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-4-methylthiadiazole-5-carboxamide
PubChem CID71788637
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC NameN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)NCC(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H12F3N3O2S/c1-7-11(22-19-18-7)12(21)17-6-10(20)8-2-4-9(5-3-8)13(14,15)16/h2-5,10,20H,6H2,1H3,(H,17,21)
InChIKeyNJDCZJWEEVAVFE-UHFFFAOYSA-N
XLogP2.33
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-4-methylthiadiazole-5-carboxamide (CID 71788637) is N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)NCC(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is NJDCZJWEEVAVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c1-7-11(22-19-18-7)12(21)17-6-10(20)8-2-4-9(5-3-8)13(14,15)16/h2-5,10,20H,6H2,1H3,(H,17,21).
What are the key properties of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-4-methylthiadiazole-5-carboxamide?
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 331.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 71788637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).