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

C27H25N5O2S — CID 38865760

IUPAC3-benzyl-5-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3nc(Cc4ccccc4)no3)n2CCc2ccccc2)cc1
InChIInChI=1S/C27H25N5O2S/c1-33-23-14-12-22(13-15-23)26-29-30-27(32(26)17-16-20-8-4-2-5-9-20)35-19-25-28-24(31-34-25)18-21-10-6-3-7-11-21/h2-15H,16-19H2,1H3
InChIKeyRTOKNAHOBURBII-UHFFFAOYSA-N
MW483.60 g/mol
LogP5.46
Rot. Bonds10

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

3-benzyl-5-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 38865760) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 3-benzyl-5-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID38865760
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC Name3-benzyl-5-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3nc(Cc4ccccc4)no3)n2CCc2ccccc2)cc1
InChIInChI=1S/C27H25N5O2S/c1-33-23-14-12-22(13-15-23)26-29-30-27(32(26)17-16-20-8-4-2-5-9-20)35-19-25-28-24(31-34-25)18-21-10-6-3-7-11-21/h2-15H,16-19H2,1H3
InChIKeyRTOKNAHOBURBII-UHFFFAOYSA-N
XLogP5.46
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-benzyl-5-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 38870928
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole
CID 2436171
2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7634280
2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16564707
3-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 55631604
3-(4-methoxyphenyl)-4-(2-phenylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2436128
2-ethyl-4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 29473143
4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 7278257
3-(4-methoxyphenyl)-5-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 36694338
3-benzyl-5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 43075253
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 38872873
3-(2,4-dimethoxyphenyl)-5-[(5-phenyl-4-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 4313568

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 38865760) is 3-benzyl-5-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is COc1ccc(-c2nnc(SCc3nc(Cc4ccccc4)no3)n2CCc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-5-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is RTOKNAHOBURBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-33-23-14-12-22(13-15-23)26-29-30-27(32(26)17-16-20-8-4-2-5-9-20)35-19-25-28-24(31-34-25)18-21-10-6-3-7-11-21/h2-15H,16-19H2,1H3.
What are the key properties of 3-benzyl-5-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-benzyl-5-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 483.60 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 38865760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).