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

C19H17N5OS — CID 40583945

IUPAC5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1ccc(-n2cnnc2SCc2nc(-c3ccccc3)no2)c(C)c1
InChIInChI=1S/C19H17N5OS/c1-13-8-9-16(14(2)10-13)24-12-20-22-19(24)26-11-17-21-18(23-25-17)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3
InChIKeyGCKTUCLMFBBMOL-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.23
Rot. Bonds5

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

5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 40583945) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID40583945
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
SMILESCc1ccc(-n2cnnc2SCc2nc(-c3ccccc3)no2)c(C)c1
InChIInChI=1S/C19H17N5OS/c1-13-8-9-16(14(2)10-13)24-12-20-22-19(24)26-11-17-21-18(23-25-17)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3
InChIKeyGCKTUCLMFBBMOL-UHFFFAOYSA-N
XLogP4.23
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 40658908
4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 18146446
5-[[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 18291133
5-(2-chlorophenyl)-3-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24661642
4-(2,4-dimethylphenyl)-3-ethylsulfanyl-1,2,4-triazole
CID 78765150
4-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79126709
4-(2,4-dimethylphenyl)-3-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
CID 18146636
3-(4-methylphenyl)-5-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 1225794
3-(2-chlorophenyl)-5-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 9036764
5-[[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 8798469
3-(4-ethoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 3902949
4-(2,4-dimethylphenyl)-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 17437950

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole (CID 40583945) is 5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole is Cc1ccc(-n2cnnc2SCc2nc(-c3ccccc3)no2)c(C)c1.
What is the InChIKey of 5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is GCKTUCLMFBBMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS/c1-13-8-9-16(14(2)10-13)24-12-20-22-19(24)26-11-17-21-18(23-25-17)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3.
What are the key properties of 5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 363.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 40583945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).