4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

C18H13F3N4OS2 — CID 24629085

IUPAC4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(-c2nc(CSc3nncn3Cc3ccco3)cs2)cc1
InChIInChI=1S/C18H13F3N4OS2/c19-18(20,21)13-5-3-12(4-6-13)16-23-14(9-27-16)10-28-17-24-22-11-25(17)8-15-2-1-7-26-15/h1-7,9,11H,8,10H2
InChIKeyKULQJHHCHZEOOQ-UHFFFAOYSA-N
MW422.46 g/mol
LogP5.35
Rot. Bonds6

About 4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 24629085) has the molecular formula C18H13F3N4OS2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID24629085
Molecular FormulaC18H13F3N4OS2
Molecular Weight422.46 g/mol
Exact Mass422.05
IUPAC Name4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(-c2nc(CSc3nncn3Cc3ccco3)cs2)cc1
InChIInChI=1S/C18H13F3N4OS2/c19-18(20,21)13-5-3-12(4-6-13)16-23-14(9-27-16)10-28-17-24-22-11-25(17)8-15-2-1-7-26-15/h1-7,9,11H,8,10H2
InChIKeyKULQJHHCHZEOOQ-UHFFFAOYSA-N
XLogP5.35
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole with MolForge

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Related Compounds

2-(furan-3-yl)-4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 56783694
4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 51302404
2-(4-chlorophenyl)-4-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 47094106
2-(furan-2-yl)-4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 47019397
4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 17457985
2-(4-methylphenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 4819478
4-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31104142
2-thiophen-3-yl-4-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 134010875
3-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 51077167
4-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 32927153
4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 30036894
furan-2-yl-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
CID 37376323

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 24629085) is 4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is FC(F)(F)c1ccc(-c2nc(CSc3nncn3Cc3ccco3)cs2)cc1.
What is the InChIKey of 4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is KULQJHHCHZEOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4OS2/c19-18(20,21)13-5-3-12(4-6-13)16-23-14(9-27-16)10-28-17-24-22-11-25(17)8-15-2-1-7-26-15/h1-7,9,11H,8,10H2.
What are the key properties of 4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 422.46 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 24629085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).