4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole

C22H22N4OS2 — CID 30398325

IUPAC4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
SMILESCCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2csc(C)n2)cc1
InChIInChI=1S/C22H22N4OS2/c1-3-27-20-11-9-19(10-12-20)26-21(13-17-7-5-4-6-8-17)24-25-22(26)29-15-18-14-28-16(2)23-18/h4-12,14H,3,13,15H2,1-2H3
InChIKeyRXRDKJSSNYZMCS-UHFFFAOYSA-N
MW422.58 g/mol
LogP5.31
Rot. Bonds8

About 4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole

4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole (PubChem CID 30398325) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
PubChem CID30398325
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC Name4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
SMILESCCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2csc(C)n2)cc1
InChIInChI=1S/C22H22N4OS2/c1-3-27-20-11-9-19(10-12-20)26-21(13-17-7-5-4-6-8-17)24-25-22(26)29-15-18-14-28-16(2)23-18/h4-12,14H,3,13,15H2,1-2H3
InChIKeyRXRDKJSSNYZMCS-UHFFFAOYSA-N
XLogP5.31
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole with MolForge

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Related Compounds

4-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 30398316
2-benzyl-4-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 38872518
3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 9360913
6-(4-ethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3436603
4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 4014314
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentylacetamide
CID 41298450
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 1071740
1-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenoxy)propan-2-ol
CID 24606667
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 44722158
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 2448118
5-[(1S)-1-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 25343180
3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 4053779

Frequently Asked Questions

What is the IUPAC name of 4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole (CID 30398325) is 4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole is CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2csc(C)n2)cc1.
What is the InChIKey of 4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole?
The InChIKey is RXRDKJSSNYZMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-3-27-20-11-9-19(10-12-20)26-21(13-17-7-5-4-6-8-17)24-25-22(26)29-15-18-14-28-16(2)23-18/h4-12,14H,3,13,15H2,1-2H3.
What are the key properties of 4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole?
4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole has a molecular weight of 422.58 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 30398325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).