2-[5-(2-fluoroethyl)-1-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]-1,3-thiazole

C13H8F4N4S — CID 166368391

IUPAC2-[5-(2-fluoroethyl)-1-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESFCCc1nc(-c2nccs2)nn1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H8F4N4S/c14-2-1-10-19-12(13-18-3-4-22-13)20-21(10)7-5-8(15)11(17)9(16)6-7/h3-6H,1-2H2
InChIKeyMZSLXLQHLUKTLS-UHFFFAOYSA-N
MW328.29 g/mol
LogP3.32
Rot. Bonds4

About 2-[5-(2-fluoroethyl)-1-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]-1,3-thiazole

2-[5-(2-fluoroethyl)-1-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 166368391) has the molecular formula C13H8F4N4S and a molecular weight of 328.29 g/mol. Its IUPAC name is 2-[5-(2-fluoroethyl)-1-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[5-(2-fluoroethyl)-1-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]-1,3-thiazole
PubChem CID166368391
Molecular FormulaC13H8F4N4S
Molecular Weight328.29 g/mol
Exact Mass328.04
IUPAC Name2-[5-(2-fluoroethyl)-1-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESFCCc1nc(-c2nccs2)nn1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H8F4N4S/c14-2-1-10-19-12(13-18-3-4-22-13)20-21(10)7-5-8(15)11(17)9(16)6-7/h3-6H,1-2H2
InChIKeyMZSLXLQHLUKTLS-UHFFFAOYSA-N
XLogP3.32
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-fluoroethyl)-1-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The IUPAC name of 2-[5-(2-fluoroethyl)-1-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]-1,3-thiazole (CID 166368391) is 2-[5-(2-fluoroethyl)-1-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[5-(2-fluoroethyl)-1-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[5-(2-fluoroethyl)-1-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]-1,3-thiazole is FCCc1nc(-c2nccs2)nn1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-[5-(2-fluoroethyl)-1-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The InChIKey is MZSLXLQHLUKTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N4S/c14-2-1-10-19-12(13-18-3-4-22-13)20-21(10)7-5-8(15)11(17)9(16)6-7/h3-6H,1-2H2.
What are the key properties of 2-[5-(2-fluoroethyl)-1-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]-1,3-thiazole?
2-[5-(2-fluoroethyl)-1-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]-1,3-thiazole has a molecular weight of 328.29 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-fluoroethyl)-1-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 166368391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).