3-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,2,4-oxadiazol-5-one

C25H21N5O4S — CID 166327955

IUPAC3-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1SCc1noc(=O)[nH]1
InChIInChI=1S/C25H21N5O4S/c1-32-21-14-8-6-12-19(21)30-23(27-28-24(30)35-16-22-26-25(31)34-29-22)15-33-20-13-7-5-11-18(20)17-9-3-2-4-10-17/h2-14H,15-16H2,1H3,(H,26,29,31)
InChIKeyHARGMCXMVNPXRJ-UHFFFAOYSA-N
MW487.54 g/mol
LogP4.49
Rot. Bonds9

About 3-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,2,4-oxadiazol-5-one

3-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 166327955) has the molecular formula C25H21N5O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is 3-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID166327955
Molecular FormulaC25H21N5O4S
Molecular Weight487.54 g/mol
Exact Mass487.13
IUPAC Name3-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1SCc1noc(=O)[nH]1
InChIInChI=1S/C25H21N5O4S/c1-32-21-14-8-6-12-19(21)30-23(27-28-24(30)35-16-22-26-25(31)34-29-22)15-33-20-13-7-5-11-18(20)17-9-3-2-4-10-17/h2-14H,15-16H2,1H3,(H,26,29,31)
InChIKeyHARGMCXMVNPXRJ-UHFFFAOYSA-N
XLogP4.49
TPSA108.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16505005
2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2427715
2-[[5-[(2-methoxyphenoxy)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1176924
2-[(4-bromophenyl)sulfanylmethyl]-4-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 166353482
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
5-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 43034058
4-(2-methoxyethyl)-3-[(3-methoxyphenyl)methylsulfanyl]-5-[(2-phenylphenoxy)methyl]-1,2,4-triazole
CID 24573482
2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide
CID 16592304
N-cyclopentyl-2-[[4-(2-methoxyphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395793
1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1301447
7-ethyl-4-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 47093813
2-ethyl-5-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 37056625

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,2,4-oxadiazol-5-one (CID 166327955) is 3-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,2,4-oxadiazol-5-one is COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1SCc1noc(=O)[nH]1.
What is the InChIKey of 3-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is HARGMCXMVNPXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4S/c1-32-21-14-8-6-12-19(21)30-23(27-28-24(30)35-16-22-26-25(31)34-29-22)15-33-20-13-7-5-11-18(20)17-9-3-2-4-10-17/h2-14H,15-16H2,1H3,(H,26,29,31).
What are the key properties of 3-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,2,4-oxadiazol-5-one?
3-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 487.54 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 166327955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).