4-(2-methoxyethyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-[(2-phenylphenoxy)methyl]-1,2,4-triazole

C26H27N3O3S — CID 24573482

IUPAC4-(2-methoxyethyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-[(2-phenylphenoxy)methyl]-1,2,4-triazole
SMILESCOCCn1c(COc2ccccc2-c2ccccc2)nnc1SCc1cccc(OC)c1
InChIInChI=1S/C26H27N3O3S/c1-30-16-15-29-25(27-28-26(29)33-19-20-9-8-12-22(17-20)31-2)18-32-24-14-7-6-13-23(24)21-10-4-3-5-11-21/h3-14,17H,15-16,18-19H2,1-2H3
InChIKeyDYWPONHIZOOEOK-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.47
Rot. Bonds11

About 4-(2-methoxyethyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-[(2-phenylphenoxy)methyl]-1,2,4-triazole

4-(2-methoxyethyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-[(2-phenylphenoxy)methyl]-1,2,4-triazole (PubChem CID 24573482) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-[(2-phenylphenoxy)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-[(2-phenylphenoxy)methyl]-1,2,4-triazole
PubChem CID24573482
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name4-(2-methoxyethyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-[(2-phenylphenoxy)methyl]-1,2,4-triazole
SMILESCOCCn1c(COc2ccccc2-c2ccccc2)nnc1SCc1cccc(OC)c1
InChIInChI=1S/C26H27N3O3S/c1-30-16-15-29-25(27-28-26(29)33-19-20-9-8-12-22(17-20)31-2)18-32-24-14-7-6-13-23(24)21-10-4-3-5-11-21/h3-14,17H,15-16,18-19H2,1-2H3
InChIKeyDYWPONHIZOOEOK-UHFFFAOYSA-N
XLogP5.47
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 43034058
3-(furan-2-yl)-5-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 55550830
7-ethyl-4-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 47093813
1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16505040
1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41454216
(2R)-2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2613669
2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 16505010
2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide
CID 16592304
3-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19716313
3-[(4-chlorophenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2509793
[4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313629
4-(2-methoxyethyl)-3-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 47095203

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-[(2-phenylphenoxy)methyl]-1,2,4-triazole?
The IUPAC name of 4-(2-methoxyethyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-[(2-phenylphenoxy)methyl]-1,2,4-triazole (CID 24573482) is 4-(2-methoxyethyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-[(2-phenylphenoxy)methyl]-1,2,4-triazole.
What is the SMILES notation for 4-(2-methoxyethyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-[(2-phenylphenoxy)methyl]-1,2,4-triazole?
The canonical SMILES for 4-(2-methoxyethyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-[(2-phenylphenoxy)methyl]-1,2,4-triazole is COCCn1c(COc2ccccc2-c2ccccc2)nnc1SCc1cccc(OC)c1.
What is the InChIKey of 4-(2-methoxyethyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-[(2-phenylphenoxy)methyl]-1,2,4-triazole?
The InChIKey is DYWPONHIZOOEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-30-16-15-29-25(27-28-26(29)33-19-20-9-8-12-22(17-20)31-2)18-32-24-14-7-6-13-23(24)21-10-4-3-5-11-21/h3-14,17H,15-16,18-19H2,1-2H3.
What are the key properties of 4-(2-methoxyethyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-[(2-phenylphenoxy)methyl]-1,2,4-triazole?
4-(2-methoxyethyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-[(2-phenylphenoxy)methyl]-1,2,4-triazole has a molecular weight of 461.59 g/mol, XLogP of 5.47, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-[(2-phenylphenoxy)methyl]-1,2,4-triazole is sourced from PubChem (CID 24573482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).