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

C27H25N5O3S — CID 1250940

IUPAC3-(3,4-dimethoxyphenyl)-5-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CSc3nnc(CCc4ccccc4)n3-c3ccccc3)n2)cc1OC
InChIInChI=1S/C27H25N5O3S/c1-33-22-15-14-20(17-23(22)34-2)26-28-25(35-31-26)18-36-27-30-29-24(16-13-19-9-5-3-6-10-19)32(27)21-11-7-4-8-12-21/h3-12,14-15,17H,13,16,18H2,1-2H3
InChIKeyIUKORXLQAZEIJE-UHFFFAOYSA-N
MW499.60 g/mol
LogP5.41
Rot. Bonds10

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

3-(3,4-dimethoxyphenyl)-5-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 1250940) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID1250940
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name3-(3,4-dimethoxyphenyl)-5-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CSc3nnc(CCc4ccccc4)n3-c3ccccc3)n2)cc1OC
InChIInChI=1S/C27H25N5O3S/c1-33-22-15-14-20(17-23(22)34-2)26-28-25(35-31-26)18-36-27-30-29-24(16-13-19-9-5-3-6-10-19)32(27)21-11-7-4-8-12-21/h3-12,14-15,17H,13,16,18H2,1-2H3
InChIKeyIUKORXLQAZEIJE-UHFFFAOYSA-N
XLogP5.41
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(3,4-dimethoxyphenyl)-5-[[4-phenyl-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

3-(4-Methoxyphenyl)-5-({[4-(4-Methoxyphenyl)-5-Methyl-4h-1,2,4-Triazol-3-Yl]sulfanyl}methyl)-1,2,4-Oxadiazole
CID 16013184
5-[[4-(4-Methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 16516470
3-(2,6-difluorobenzylthio)-5-(3,4-dimethoxybenzyl)-4-(4-fluorophenyl)-4H-1,2,4-triazole
CID 66740913
5-({[5-benzyl-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 1252572
3-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
CID 2147825
4-[5-({[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}thio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]pyridine
CID 2231557
3-(3,4-dimethoxyphenyl)-5-{[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-oxadiazole
CID 2976605
5-({[5-benzyl-4-(3,4-dimethylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 3921128
4-[4-(4-Ethoxyphenyl)-5-({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-YL]methyl}sulfanyl)-4H-1,2,4-triazol-3-YL]pyridine
CID 16013151
4-[4-(4-Methoxyphenyl)-5-({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-YL]methyl}sulfanyl)-4H-1,2,4-triazol-3-YL]pyridine
CID 16013160
4-[5-({[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-YL]methyl}sulfanyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL]pyridine
CID 16013165
4-[5-({[3-(4-Methoxyphenyl)-1,2,4-oxadiazol-5-YL]methyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-YL]pyridine
CID 16013167

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 1250940) is 3-(3,4-dimethoxyphenyl)-5-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is COc1ccc(-c2noc(CSc3nnc(CCc4ccccc4)n3-c3ccccc3)n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is IUKORXLQAZEIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-33-22-15-14-20(17-23(22)34-2)26-28-25(35-31-26)18-36-27-30-29-24(16-13-19-9-5-3-6-10-19)32(27)21-11-7-4-8-12-21/h3-12,14-15,17H,13,16,18H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(3,4-dimethoxyphenyl)-5-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 499.60 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 1250940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).