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

C22H22N4OS2 — CID 19634936

IUPAC4-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
SMILESCCn1c(SCc2csc(-c3ccccc3)n2)nnc1C(C)Oc1ccccc1
InChIInChI=1S/C22H22N4OS2/c1-3-26-20(16(2)27-19-12-8-5-9-13-19)24-25-22(26)29-15-18-14-28-21(23-18)17-10-6-4-7-11-17/h4-14,16H,3,15H2,1-2H3
InChIKeyJOSRERJRBSJGTB-UHFFFAOYSA-N
MW422.58 g/mol
LogP5.85
Rot. Bonds8

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

4-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (PubChem CID 19634936) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 4-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
PubChem CID19634936
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC Name4-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
SMILESCCn1c(SCc2csc(-c3ccccc3)n2)nnc1C(C)Oc1ccccc1
InChIInChI=1S/C22H22N4OS2/c1-3-26-20(16(2)27-19-12-8-5-9-13-19)24-25-22(26)29-15-18-14-28-21(23-18)17-10-6-4-7-11-17/h4-14,16H,3,15H2,1-2H3
InChIKeyJOSRERJRBSJGTB-UHFFFAOYSA-N
XLogP5.85
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 ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-[[4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19635954
4-[[5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19640384
4-[[5-[1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19638936
4-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 19641588
4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19637909
4-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 17264654
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazole
CID 51529194
4-[[5-[1-(3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19636427
4-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19730417
4-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 19728213
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazole
CID 17305674
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-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole (CID 19634936) is 4-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is CCn1c(SCc2csc(-c3ccccc3)n2)nnc1C(C)Oc1ccccc1.
What is the InChIKey of 4-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
The InChIKey is JOSRERJRBSJGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-3-26-20(16(2)27-19-12-8-5-9-13-19)24-25-22(26)29-15-18-14-28-21(23-18)17-10-6-4-7-11-17/h4-14,16H,3,15H2,1-2H3.
What are the key properties of 4-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole?
4-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole has a molecular weight of 422.58 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 19634936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).