2-methyl-4-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole

C9H9F3N4S — CID 72920216

IUPAC2-methyl-4-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESCc1nc(-c2nc(C)n(CC(F)(F)F)n2)cs1
InChIInChI=1S/C9H9F3N4S/c1-5-13-8(7-3-17-6(2)14-7)15-16(5)4-9(10,11)12/h3H,4H2,1-2H3
InChIKeyIJPQBZKILYVPLE-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.58
Rot. Bonds2

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

2-methyl-4-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 72920216) has the molecular formula C9H9F3N4S and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-methyl-4-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole
PubChem CID72920216
Molecular FormulaC9H9F3N4S
Molecular Weight262.26 g/mol
Exact Mass262.05
IUPAC Name2-methyl-4-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESCc1nc(-c2nc(C)n(CC(F)(F)F)n2)cs1
InChIInChI=1S/C9H9F3N4S/c1-5-13-8(7-3-17-6(2)14-7)15-16(5)4-9(10,11)12/h3H,4H2,1-2H3
InChIKeyIJPQBZKILYVPLE-UHFFFAOYSA-N
XLogP2.58
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole (CID 72920216) is 2-methyl-4-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole is Cc1nc(-c2nc(C)n(CC(F)(F)F)n2)cs1.
What is the InChIKey of 2-methyl-4-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The InChIKey is IJPQBZKILYVPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4S/c1-5-13-8(7-3-17-6(2)14-7)15-16(5)4-9(10,11)12/h3H,4H2,1-2H3.
What are the key properties of 2-methyl-4-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
2-methyl-4-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole has a molecular weight of 262.26 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 72920216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).