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

C21H25N3O4S — CID 43883596

IUPAC3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(OCCSc2nnc(C(C)Oc3ccc(OC)cc3)n2C)cc1
InChIInChI=1S/C21H25N3O4S/c1-15(28-19-11-7-17(26-4)8-12-19)20-22-23-21(24(20)2)29-14-13-27-18-9-5-16(25-3)6-10-18/h5-12,15H,13-14H2,1-4H3
InChIKeyAKKKCIBEHBHVFO-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.14
Rot. Bonds10

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

3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 43883596) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID43883596
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(OCCSc2nnc(C(C)Oc3ccc(OC)cc3)n2C)cc1
InChIInChI=1S/C21H25N3O4S/c1-15(28-19-11-7-17(26-4)8-12-19)20-22-23-21(24(20)2)29-14-13-27-18-9-5-16(25-3)6-10-18/h5-12,15H,13-14H2,1-4H3
InChIKeyAKKKCIBEHBHVFO-UHFFFAOYSA-N
XLogP4.14
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 43884145
3-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 43868643
N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 2966450
3-[(4-bromophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 19640075
3-[1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 43869735
2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 43883608
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 18281706
2-[[5-[1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2974358
3-[1-(4-ethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19638853
1-(4-methoxy-2,5-dimethylphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43883580
N-(2,6-difluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883633
2-[[4-methyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465346

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole (CID 43883596) is 3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole is COc1ccc(OCCSc2nnc(C(C)Oc3ccc(OC)cc3)n2C)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is AKKKCIBEHBHVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-15(28-19-11-7-17(26-4)8-12-19)20-22-23-21(24(20)2)29-14-13-27-18-9-5-16(25-3)6-10-18/h5-12,15H,13-14H2,1-4H3.
What are the key properties of 3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole?
3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 415.52 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 43883596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).