3-(2-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C22H23N5O3S — CID 23605887

IUPAC3-(2-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-n2c(C)nnc2SCc2nc(-c3ccccc3OCC)no2)cc1
InChIInChI=1S/C22H23N5O3S/c1-4-28-17-12-10-16(11-13-17)27-15(3)24-25-22(27)31-14-20-23-21(26-30-20)18-8-6-7-9-19(18)29-5-2/h6-13H,4-5,14H2,1-3H3
InChIKeyYFNLXRKGBRJWOB-UHFFFAOYSA-N
MW437.53 g/mol
LogP4.72
Rot. Bonds9

About 3-(2-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

3-(2-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 23605887) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID23605887
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name3-(2-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-n2c(C)nnc2SCc2nc(-c3ccccc3OCC)no2)cc1
InChIInChI=1S/C22H23N5O3S/c1-4-28-17-12-10-16(11-13-17)27-15(3)24-25-22(27)31-14-20-23-21(26-30-20)18-8-6-7-9-19(18)29-5-2/h6-13H,4-5,14H2,1-3H3
InChIKeyYFNLXRKGBRJWOB-UHFFFAOYSA-N
XLogP4.72
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 3986057
5-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 4555507
3-(4-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 3630527
3-(2-ethoxyphenyl)-5-[[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24598010
3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 16591064
5-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 3570957
3-(2-ethoxyphenyl)-5-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24601265
3-(4-ethoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 3902949
4-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 24631102
5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 4214348
3-(2,4-dimethoxyphenyl)-5-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 23605908
3-(2-ethoxyphenyl)-5-[(4-phenylphthalazin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24597012

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 23605887) is 3-(2-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is CCOc1ccc(-n2c(C)nnc2SCc2nc(-c3ccccc3OCC)no2)cc1.
What is the InChIKey of 3-(2-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is YFNLXRKGBRJWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-4-28-17-12-10-16(11-13-17)27-15(3)24-25-22(27)31-14-20-23-21(26-30-20)18-8-6-7-9-19(18)29-5-2/h6-13H,4-5,14H2,1-3H3.
What are the key properties of 3-(2-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(2-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 437.53 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 23605887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).