4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide

C12H7F3N6OS — CID 38782725

IUPAC4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(C(F)(F)F)s1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C12H7F3N6OS/c13-12(14,15)10-19-20-11(23-10)18-9(22)7-1-3-8(4-2-7)21-6-16-5-17-21/h1-6H,(H,18,20,22)
InChIKeyJTQJHUWMBVVHQB-UHFFFAOYSA-N
MW340.29 g/mol
LogP2.39
Rot. Bonds3

About 4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide

4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 38782725) has the molecular formula C12H7F3N6OS and a molecular weight of 340.29 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID38782725
Molecular FormulaC12H7F3N6OS
Molecular Weight340.29 g/mol
Exact Mass340.04
IUPAC Name4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(C(F)(F)F)s1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C12H7F3N6OS/c13-12(14,15)10-19-20-11(23-10)18-9(22)7-1-3-8(4-2-7)21-6-16-5-17-21/h1-6H,(H,18,20,22)
InChIKeyJTQJHUWMBVVHQB-UHFFFAOYSA-N
XLogP2.39
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-3-tetrazol-1-yl-benzamide
CID 652942
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24981161
4-(tetrazol-1-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 30550778
N-(5-(propylthio)-1,3,4-thiadiazol-2-yl)-4-(1H-tetrazol-1-yl)benzamide
CID 16648882
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24687401
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-5-fluoro-2-(1H-tetrazol-1-yl)benzamide
CID 51053036
N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-(1H-1,2,4-triazol-1-yl)benzamide
CID 50961210
4-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3480888
2-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3886413
3-fluoro-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3947471
4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 36579943
4-(dimethylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 38782479

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 38782725) is 4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is JTQJHUWMBVVHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N6OS/c13-12(14,15)10-19-20-11(23-10)18-9(22)7-1-3-8(4-2-7)21-6-16-5-17-21/h1-6H,(H,18,20,22).
What are the key properties of 4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 340.29 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 38782725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).