3-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one

C22H22N4O2S2 — CID 55491424

IUPAC3-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(OCc2nc(CSc3n[nH]c(=O)n3CCc3ccccc3)cs2)cc1
InChIInChI=1S/C22H22N4O2S2/c1-16-7-9-19(10-8-16)28-13-20-23-18(14-29-20)15-30-22-25-24-21(27)26(22)12-11-17-5-3-2-4-6-17/h2-10,14H,11-13,15H2,1H3,(H,24,27)
InChIKeyRSSYDLKPJCJNDA-UHFFFAOYSA-N
MW438.58 g/mol
LogP4.45
Rot. Bonds9

About 3-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one

3-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one (PubChem CID 55491424) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 3-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
PubChem CID55491424
Molecular FormulaC22H22N4O2S2
Molecular Weight438.58 g/mol
Exact Mass438.12
IUPAC Name3-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(OCc2nc(CSc3n[nH]c(=O)n3CCc3ccccc3)cs2)cc1
InChIInChI=1S/C22H22N4O2S2/c1-16-7-9-19(10-8-16)28-13-20-23-18(14-29-20)15-30-22-25-24-21(27)26(22)12-11-17-5-3-2-4-6-17/h2-10,14H,11-13,15H2,1H3,(H,24,27)
InChIKeyRSSYDLKPJCJNDA-UHFFFAOYSA-N
XLogP4.45
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

4-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole
CID 52545195
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CID 30753459
2-ethyl-4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 29473143
4-(2-phenylethyl)-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 31830952
4-benzyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 4857022
3-[3-(4-nitrophenoxy)propylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 60529254
3-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 40689180
methyl 4-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7445835
4-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 4618351
2-[4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 112786112
2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-phenylacetamide
CID 17395247
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 3-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one (CID 55491424) is 3-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one is Cc1ccc(OCc2nc(CSc3n[nH]c(=O)n3CCc3ccccc3)cs2)cc1.
What is the InChIKey of 3-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is RSSYDLKPJCJNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-16-7-9-19(10-8-16)28-13-20-23-18(14-29-20)15-30-22-25-24-21(27)26(22)12-11-17-5-3-2-4-6-17/h2-10,14H,11-13,15H2,1H3,(H,24,27).
What are the key properties of 3-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
3-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 438.58 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55491424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).