2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole

C13H9F3N4OS — CID 86711940

IUPAC2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
SMILESCc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)n[nH]1
InChIInChI=1S/C13H9F3N4OS/c1-7-17-11(20-19-7)12-18-10(6-22-12)8-2-4-9(5-3-8)21-13(14,15)16/h2-6H,1H3,(H,17,19,20)
InChIKeyLUKLVPVGPQEYRE-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.80
Rot. Bonds3

About 2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole

2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole (PubChem CID 86711940) has the molecular formula C13H9F3N4OS and a molecular weight of 326.30 g/mol. Its IUPAC name is 2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
PubChem CID86711940
Molecular FormulaC13H9F3N4OS
Molecular Weight326.30 g/mol
Exact Mass326.04
IUPAC Name2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
SMILESCc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)n[nH]1
InChIInChI=1S/C13H9F3N4OS/c1-7-17-11(20-19-7)12-18-10(6-22-12)8-2-4-9(5-3-8)21-13(14,15)16/h2-6H,1H3,(H,17,19,20)
InChIKeyLUKLVPVGPQEYRE-UHFFFAOYSA-N
XLogP3.80
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?
The IUPAC name of 2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole (CID 86711940) is 2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole.
What is the SMILES notation for 2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?
The canonical SMILES for 2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole is Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)n[nH]1.
What is the InChIKey of 2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?
The InChIKey is LUKLVPVGPQEYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4OS/c1-7-17-11(20-19-7)12-18-10(6-22-12)8-2-4-9(5-3-8)21-13(14,15)16/h2-6H,1H3,(H,17,19,20).
What are the key properties of 2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?
2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole has a molecular weight of 326.30 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole is sourced from PubChem (CID 86711940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).