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

C29H29N5O3S — CID 3630527

IUPAC3-(4-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2noc(CSc3nnc(CCc4ccccc4)n3-c3ccc(OCC)cc3)n2)cc1
InChIInChI=1S/C29H29N5O3S/c1-3-35-24-15-11-22(12-16-24)28-30-27(37-33-28)20-38-29-32-31-26(19-10-21-8-6-5-7-9-21)34(29)23-13-17-25(18-14-23)36-4-2/h5-9,11-18H,3-4,10,19-20H2,1-2H3
InChIKeyUUZVNZJAFRJIIO-UHFFFAOYSA-N
MW527.65 g/mol
LogP6.19
Rot. Bonds12

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

3-(4-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 3630527) has the molecular formula C29H29N5O3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID3630527
Molecular FormulaC29H29N5O3S
Molecular Weight527.65 g/mol
Exact Mass527.20
IUPAC Name3-(4-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2noc(CSc3nnc(CCc4ccccc4)n3-c3ccc(OCC)cc3)n2)cc1
InChIInChI=1S/C29H29N5O3S/c1-3-35-24-15-11-22(12-16-24)28-30-27(37-33-28)20-38-29-32-31-26(19-10-21-8-6-5-7-9-21)34(29)23-13-17-25(18-14-23)36-4-2/h5-9,11-18H,3-4,10,19-20H2,1-2H3
InChIKeyUUZVNZJAFRJIIO-UHFFFAOYSA-N
XLogP6.19
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

5-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 23605374
5-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 4555507
3-(2-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 23605887
3-(4-ethoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 3902949
5-[[5-(4-chlorophenyl)-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 3570957
3-(2,5-dimethoxyphenyl)-5-[[4-(4-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 3363372
5-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 3986057
3-(2H-benzotriazol-5-yl)-5-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 166325100
5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 21230241
3-(4-ethoxyphenyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 25348037
3-phenyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 112777422
5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 18166667

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 3630527) is 3-(4-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is CCOc1ccc(-c2noc(CSc3nnc(CCc4ccccc4)n3-c3ccc(OCC)cc3)n2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is UUZVNZJAFRJIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S/c1-3-35-24-15-11-22(12-16-24)28-30-27(37-33-28)20-38-29-32-31-26(19-10-21-8-6-5-7-9-21)34(29)23-13-17-25(18-14-23)36-4-2/h5-9,11-18H,3-4,10,19-20H2,1-2H3.
What are the key properties of 3-(4-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(4-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 527.65 g/mol, XLogP of 6.19, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 3630527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).