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

C11H13F3N4S2 — CID 72867115

IUPAC2-ethylsulfanyl-4-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazole
SMILESCCSc1nc(Cc2nc(C)nn2CC(F)(F)F)cs1
InChIInChI=1S/C11H13F3N4S2/c1-3-19-10-16-8(5-20-10)4-9-15-7(2)17-18(9)6-11(12,13)14/h5H,3-4,6H2,1-2H3
InChIKeyJOXTZWHRAWZHPB-UHFFFAOYSA-N
MW322.38 g/mol
LogP3.31
Rot. Bonds5

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

2-ethylsulfanyl-4-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazole (PubChem CID 72867115) has the molecular formula C11H13F3N4S2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-ethylsulfanyl-4-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-ethylsulfanyl-4-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazole
PubChem CID72867115
Molecular FormulaC11H13F3N4S2
Molecular Weight322.38 g/mol
Exact Mass322.05
IUPAC Name2-ethylsulfanyl-4-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazole
SMILESCCSc1nc(Cc2nc(C)nn2CC(F)(F)F)cs1
InChIInChI=1S/C11H13F3N4S2/c1-3-19-10-16-8(5-20-10)4-9-15-7(2)17-18(9)6-11(12,13)14/h5H,3-4,6H2,1-2H3
InChIKeyJOXTZWHRAWZHPB-UHFFFAOYSA-N
XLogP3.31
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-4-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-ethylsulfanyl-4-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazole (CID 72867115) is 2-ethylsulfanyl-4-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-ethylsulfanyl-4-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-ethylsulfanyl-4-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazole is CCSc1nc(Cc2nc(C)nn2CC(F)(F)F)cs1.
What is the InChIKey of 2-ethylsulfanyl-4-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazole?
The InChIKey is JOXTZWHRAWZHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4S2/c1-3-19-10-16-8(5-20-10)4-9-15-7(2)17-18(9)6-11(12,13)14/h5H,3-4,6H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-4-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazole?
2-ethylsulfanyl-4-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazole has a molecular weight of 322.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 72867115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).