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

C27H24FN5O3S — CID 3363372

IUPAC3-(2,5-dimethoxyphenyl)-5-[[4-(4-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(OC)c(-c2noc(CSc3nnc(CCc4ccccc4)n3-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C27H24FN5O3S/c1-34-21-13-14-23(35-2)22(16-21)26-29-25(36-32-26)17-37-27-31-30-24(15-8-18-6-4-3-5-7-18)33(27)20-11-9-19(28)10-12-20/h3-7,9-14,16H,8,15,17H2,1-2H3
InChIKeyMILFBMMWNFBTNB-UHFFFAOYSA-N
MW517.59 g/mol
LogP5.55
Rot. Bonds10

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

3-(2,5-dimethoxyphenyl)-5-[[4-(4-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 3363372) has the molecular formula C27H24FN5O3S and a molecular weight of 517.59 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-5-[[4-(4-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-5-[[4-(4-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID3363372
Molecular FormulaC27H24FN5O3S
Molecular Weight517.59 g/mol
Exact Mass517.16
IUPAC Name3-(2,5-dimethoxyphenyl)-5-[[4-(4-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCOc1ccc(OC)c(-c2noc(CSc3nnc(CCc4ccccc4)n3-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C27H24FN5O3S/c1-34-21-13-14-23(35-2)22(16-21)26-29-25(36-32-26)17-37-27-31-30-24(15-8-18-6-4-3-5-7-18)33(27)20-11-9-19(28)10-12-20/h3-7,9-14,16H,8,15,17H2,1-2H3
InChIKeyMILFBMMWNFBTNB-UHFFFAOYSA-N
XLogP5.55
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

5-[[4-(4-methoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 23605374
3-(2,5-dimethoxyphenyl)-5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 23605894
3-(4-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 3630527
3-(2,4-dimethoxyphenyl)-5-[[4-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 23605908
5-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 3986057
5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 4214348
3-(2H-benzotriazol-5-yl)-5-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 166325100
3-(2-ethoxyphenyl)-5-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 23605887
5-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 42425716
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 27445068
3-(2,4-dimethoxyphenyl)-5-[(5-phenyl-4-propyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 4313568
1-(4-fluorophenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4058999

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-5-[[4-(4-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-5-[[4-(4-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 3363372) is 3-(2,5-dimethoxyphenyl)-5-[[4-(4-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-5-[[4-(4-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-5-[[4-(4-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is COc1ccc(OC)c(-c2noc(CSc3nnc(CCc4ccccc4)n3-c3ccc(F)cc3)n2)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-5-[[4-(4-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is MILFBMMWNFBTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O3S/c1-34-21-13-14-23(35-2)22(16-21)26-29-25(36-32-26)17-37-27-31-30-24(15-8-18-6-4-3-5-7-18)33(27)20-11-9-19(28)10-12-20/h3-7,9-14,16H,8,15,17H2,1-2H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)-5-[[4-(4-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?
3-(2,5-dimethoxyphenyl)-5-[[4-(4-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 517.59 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-5-[[4-(4-fluorophenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 3363372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).