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

C21H20N4OS2 — CID 19730417

IUPAC4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
SMILESCCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccccc1OC
InChIInChI=1S/C21H20N4OS2/c1-3-25-19(17-11-7-8-12-18(17)26-2)23-24-21(25)28-14-16-13-27-20(22-16)15-9-5-4-6-10-15/h4-13H,3,14H2,1-2H3
InChIKeyYCNNWTJSCHVTPM-UHFFFAOYSA-N
MW408.55 g/mol
LogP5.39
Rot. Bonds7

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

4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (PubChem CID 19730417) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
PubChem CID19730417
Molecular FormulaC21H20N4OS2
Molecular Weight408.55 g/mol
Exact Mass408.11
IUPAC Name4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
SMILESCCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccccc1OC
InChIInChI=1S/C21H20N4OS2/c1-3-25-19(17-11-7-8-12-18(17)26-2)23-24-21(25)28-14-16-13-27-20(22-16)15-9-5-4-6-10-15/h4-13H,3,14H2,1-2H3
InChIKeyYCNNWTJSCHVTPM-UHFFFAOYSA-N
XLogP5.39
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 ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole with MolForge

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Related Compounds

4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31102961
4-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731654
4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 112782074
4-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731044
4-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19728213
4-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19731871
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 31456517
4-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 16542654
4-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19635954
4-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19732329
2-[4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 112782398
4-ethyl-3-(2-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazole
CID 47095919

Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (CID 19730417) is 4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is CCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccccc1OC.
What is the InChIKey of 4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The InChIKey is YCNNWTJSCHVTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS2/c1-3-25-19(17-11-7-8-12-18(17)26-2)23-24-21(25)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-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole has a molecular weight of 408.55 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 19730417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).