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

C27H25N5O2S — CID 23605374

IUPAC5-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-n2c(CCc3ccccc3)nnc2SCc2nc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C27H25N5O2S/c1-19-8-11-21(12-9-19)26-28-25(34-31-26)18-35-27-30-29-24(17-10-20-6-4-3-5-7-20)32(27)22-13-15-23(33-2)16-14-22/h3-9,11-16H,10,17-18H2,1-2H3
InChIKeyCFFKYTYZDMHATJ-UHFFFAOYSA-N
MW483.60 g/mol
LogP5.71
Rot. Bonds9

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

5-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 23605374) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 5-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID23605374
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC Name5-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-n2c(CCc3ccccc3)nnc2SCc2nc(-c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C27H25N5O2S/c1-19-8-11-21(12-9-19)26-28-25(34-31-26)18-35-27-30-29-24(17-10-20-6-4-3-5-7-20)32(27)22-13-15-23(33-2)16-14-22/h3-9,11-16H,10,17-18H2,1-2H3
InChIKeyCFFKYTYZDMHATJ-UHFFFAOYSA-N
XLogP5.71
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 3630527
3-(2,5-dimethoxyphenyl)-5-[[4-(4-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 3363372
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 40764357
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-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 16539049
5-[[5-benzyl-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 21230241
5-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 4555507
3-(4-methoxyphenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 37283773
3-(2,4-dimethoxyphenyl)-5-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 23605908
3-(4-methoxyphenyl)-5-[(1-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 33232773
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 5-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 23605374) is 5-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is COc1ccc(-n2c(CCc3ccccc3)nnc2SCc2nc(-c3ccc(C)cc3)no2)cc1.
What is the InChIKey of 5-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is CFFKYTYZDMHATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-19-8-11-21(12-9-19)26-28-25(34-31-26)18-35-27-30-29-24(17-10-20-6-4-3-5-7-20)32(27)22-13-15-23(33-2)16-14-22/h3-9,11-16H,10,17-18H2,1-2H3.
What are the key properties of 5-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 483.60 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 23605374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).