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

C20H19N5O3S — CID 2976605

IUPAC3-(3,4-dimethoxyphenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CSc3nnc(C)n3-c3ccccc3)n2)cc1OC
InChIInChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-7-5-4-6-8-15)29-12-18-21-19(24-28-18)14-9-10-16(26-2)17(11-14)27-3/h4-11H,12H2,1-3H3
InChIKeyPLMKHFRTYBNXNN-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.94
Rot. Bonds7

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

3-(3,4-dimethoxyphenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 2976605) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID2976605
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name3-(3,4-dimethoxyphenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CSc3nnc(C)n3-c3ccccc3)n2)cc1OC
InChIInChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-7-5-4-6-8-15)29-12-18-21-19(24-28-18)14-9-10-16(26-2)17(11-14)27-3/h4-11H,12H2,1-3H3
InChIKeyPLMKHFRTYBNXNN-UHFFFAOYSA-N
XLogP3.94
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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
2-{[4-amino-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide
CID 663055
[4-Phenyl-5-(3,4,5-trimethoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 984203
3-(3,4-dimethoxyphenyl)-5-({[4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-1,2,4-oxadiazole
CID 1250940
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-(4-methoxyphenyl)-5-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-1,2,4-oxadiazole
CID 1253767
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
2-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}-N-1,3-thiazol-2-ylpropanamide
CID 2961335
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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 2976605) is 3-(3,4-dimethoxyphenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccccc3)n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is PLMKHFRTYBNXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-13-22-23-20(25(13)15-7-5-4-6-8-15)29-12-18-21-19(24-28-18)14-9-10-16(26-2)17(11-14)27-3/h4-11H,12H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-(3,4-dimethoxyphenyl)-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 409.47 g/mol, XLogP of 3.94, 7 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-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 2976605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).