2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C18H17F3N4OS4 — CID 2743925

IUPAC2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCn1c(SCc2csc(COc3ccc(C4SCCS4)cc3)n2)nnc1C(F)(F)F
InChIInChI=1S/C18H17F3N4OS4/c1-25-16(18(19,20)21)23-24-17(25)30-10-12-9-29-14(22-12)8-26-13-4-2-11(3-5-13)15-27-6-7-28-15/h2-5,9,15H,6-8,10H2,1H3
InChIKeyHRTLUKFYEIYXTQ-UHFFFAOYSA-N
MW490.62 g/mol
LogP5.64
Rot. Bonds7

About 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 2743925) has the molecular formula C18H17F3N4OS4 and a molecular weight of 490.62 g/mol. Its IUPAC name is 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID2743925
Molecular FormulaC18H17F3N4OS4
Molecular Weight490.62 g/mol
Exact Mass490.02
IUPAC Name2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCn1c(SCc2csc(COc3ccc(C4SCCS4)cc3)n2)nnc1C(F)(F)F
InChIInChI=1S/C18H17F3N4OS4/c1-25-16(18(19,20)21)23-24-17(25)30-10-12-9-29-14(22-12)8-26-13-4-2-11(3-5-13)15-27-6-7-28-15/h2-5,9,15H,6-8,10H2,1H3
InChIKeyHRTLUKFYEIYXTQ-UHFFFAOYSA-N
XLogP5.64
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-fluorophenoxy)methyl]-4-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole
CID 18099156
4-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-[(4-fluorophenoxy)methyl]-1,3-thiazole
CID 16605296
4-[5-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 55491134
1-(4-fluorophenoxy)-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 112758365
4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[(4-methoxyphenoxy)methyl]-1,3-thiazole
CID 46083414
2-[(4-chlorophenoxy)methyl]-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 24592919
4-[[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 21164311
2-[(4-chlorophenoxy)methyl]-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 16600889
4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole
CID 52545195
3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24596588
4-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-chlorophenyl)-1,3-thiazole
CID 19632665
2-[(4-methylphenoxy)methyl]-4-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 55491277

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 2743925) is 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is Cn1c(SCc2csc(COc3ccc(C4SCCS4)cc3)n2)nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is HRTLUKFYEIYXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4OS4/c1-25-16(18(19,20)21)23-24-17(25)30-10-12-9-29-14(22-12)8-26-13-4-2-11(3-5-13)15-27-6-7-28-15/h2-5,9,15H,6-8,10H2,1H3.
What are the key properties of 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 490.62 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-dithiolan-2-yl)phenoxy]methyl]-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 2743925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).