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

C27H25N5O3S — CID 1252572

IUPAC5-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3cccc(C)c3)n2)cc1OC
InChIInChI=1S/C27H25N5O3S/c1-18-8-7-11-21(14-18)32-24(15-19-9-5-4-6-10-19)29-30-27(32)36-17-25-28-26(31-35-25)20-12-13-22(33-2)23(16-20)34-3/h4-14,16H,15,17H2,1-3H3
InChIKeyOXIUUAPQNJSCOB-UHFFFAOYSA-N
MW499.60 g/mol
LogP5.53
Rot. Bonds9

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

5-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 1252572) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 5-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID1252572
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name5-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3cccc(C)c3)n2)cc1OC
InChIInChI=1S/C27H25N5O3S/c1-18-8-7-11-21(14-18)32-24(15-19-9-5-4-6-10-19)29-30-27(32)36-17-25-28-26(31-35-25)20-12-13-22(33-2)23(16-20)34-3/h4-14,16H,15,17H2,1-3H3
InChIKeyOXIUUAPQNJSCOB-UHFFFAOYSA-N
XLogP5.53
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 55.53
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
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
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
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-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
4-[5-({[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-YL]methyl}sulfanyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-YL]pyridine
CID 16013169

Frequently Asked Questions

What is the IUPAC name of 5-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (CID 1252572) is 5-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3cccc(C)c3)n2)cc1OC.
What is the InChIKey of 5-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is OXIUUAPQNJSCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-18-8-7-11-21(14-18)32-24(15-19-9-5-4-6-10-19)29-30-27(32)36-17-25-28-26(31-35-25)20-12-13-22(33-2)23(16-20)34-3/h4-14,16H,15,17H2,1-3H3.
What are the key properties of 5-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
5-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 499.60 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 1252572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).