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

C21H20N4OS2 — CID 19731871

IUPAC4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
SMILESCCOc1ccccc1-c1nnc(SCc2csc(-c3ccccc3)n2)n1C
InChIInChI=1S/C21H20N4OS2/c1-3-26-18-12-8-7-11-17(18)19-23-24-21(25(19)2)28-14-16-13-27-20(22-16)15-9-5-4-6-10-15/h4-13H,3,14H2,1-2H3
InChIKeyIMHMWUPMYNYQMY-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.30
Rot. Bonds7

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

4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (PubChem CID 19731871) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
PubChem CID19731871
Molecular FormulaC21H20N4OS2
Molecular Weight408.55 g/mol
Exact Mass408.11
IUPAC Name4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
SMILESCCOc1ccccc1-c1nnc(SCc2csc(-c3ccccc3)n2)n1C
InChIInChI=1S/C21H20N4OS2/c1-3-26-18-12-8-7-11-17(18)19-23-24-21(25(19)2)28-14-16-13-27-20(22-16)15-9-5-4-6-10-15/h4-13H,3,14H2,1-2H3
InChIKeyIMHMWUPMYNYQMY-UHFFFAOYSA-N
XLogP5.30
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19730417
2-(2-chlorophenyl)-4-[[5-(4-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17302088
4-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7897610
4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31102961
4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7995484
4-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19728213
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 31456517
2-(2-methylphenyl)-4-[[4-methyl-5-(2-phenylquinolin-4-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19727375
2-(4-ethoxy-3-methoxyphenyl)-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 37061583
3-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2433072
4-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19732329
4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731044

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (CID 19731871) is 4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is CCOc1ccccc1-c1nnc(SCc2csc(-c3ccccc3)n2)n1C.
What is the InChIKey of 4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The InChIKey is IMHMWUPMYNYQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS2/c1-3-26-18-12-8-7-11-17(18)19-23-24-21(25(19)2)28-14-16-13-27-20(22-16)15-9-5-4-6-10-15/h4-13H,3,14H2,1-2H3.
What are the key properties of 4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole has a molecular weight of 408.55 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 19731871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).