3-[1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole

C23H29N3O4S — CID 43869735

IUPAC3-[1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole
SMILESCOc1ccc(OCCSc2nnc(C(C)Oc3ccccc3OC)n2C(C)C)cc1
InChIInChI=1S/C23H29N3O4S/c1-16(2)26-22(17(3)30-21-9-7-6-8-20(21)28-5)24-25-23(26)31-15-14-29-19-12-10-18(27-4)11-13-19/h6-13,16-17H,14-15H2,1-5H3
InChIKeyXJSJMIPSZCFVKG-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.19
Rot. Bonds11

About 3-[1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole

3-[1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole (PubChem CID 43869735) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-[1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole
PubChem CID43869735
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name3-[1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole
SMILESCOc1ccc(OCCSc2nnc(C(C)Oc3ccccc3OC)n2C(C)C)cc1
InChIInChI=1S/C23H29N3O4S/c1-16(2)26-22(17(3)30-21-9-7-6-8-20(21)28-5)24-25-23(26)31-15-14-29-19-12-10-18(27-4)11-13-19/h6-13,16-17H,14-15H2,1-5H3
InChIKeyXJSJMIPSZCFVKG-UHFFFAOYSA-N
XLogP5.19
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole 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

3-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 43868643
3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 43883596
1-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773025
3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 43884145
1-(4-chlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43869738
1-(3,4-dimethoxyphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43884368
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884407
N-(2,6-dimethylphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869745
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 43869771
N-(4-chlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869864
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 43883523
N-(2,5-difluorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869800

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-[1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole (CID 43869735) is 3-[1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole is COc1ccc(OCCSc2nnc(C(C)Oc3ccccc3OC)n2C(C)C)cc1.
What is the InChIKey of 3-[1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The InChIKey is XJSJMIPSZCFVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-16(2)26-22(17(3)30-21-9-7-6-8-20(21)28-5)24-25-23(26)31-15-14-29-19-12-10-18(27-4)11-13-19/h6-13,16-17H,14-15H2,1-5H3.
What are the key properties of 3-[1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
3-[1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole has a molecular weight of 443.57 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 43869735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).