3-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one

C21H21N5O2S — CID 8602362

IUPAC3-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-c2nnc([C@H](C)Sc3n[nH]c(=O)n3CCc3ccccc3)o2)cc1
InChIInChI=1S/C21H21N5O2S/c1-14-8-10-17(11-9-14)19-23-22-18(28-19)15(2)29-21-25-24-20(27)26(21)13-12-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,24,27)/t15-/m0/s1
InChIKeyYQIAEBUTEMLUNP-HNNXBMFYSA-N
MW407.50 g/mol
LogP4.03
Rot. Bonds7

About 3-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one

3-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one (PubChem CID 8602362) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
PubChem CID8602362
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name3-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-c2nnc([C@H](C)Sc3n[nH]c(=O)n3CCc3ccccc3)o2)cc1
InChIInChI=1S/C21H21N5O2S/c1-14-8-10-17(11-9-14)19-23-22-18(28-19)15(2)29-21-25-24-20(27)26(21)13-12-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,24,27)/t15-/m0/s1
InChIKeyYQIAEBUTEMLUNP-HNNXBMFYSA-N
XLogP4.03
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

4-benzyl-3-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 27348840
4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 42885212
3-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 30753459
ethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 94777033
2-[1-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 46821446
2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807804
2-(1-benzylsulfanylethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78807783
(2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 41487246
(2R)-N-ethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8602371
3-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 55483899
2-(4-methylphenyl)-5-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
CID 78812077
2-[1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807673

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one (CID 8602362) is 3-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one is Cc1ccc(-c2nnc([C@H](C)Sc3n[nH]c(=O)n3CCc3ccccc3)o2)cc1.
What is the InChIKey of 3-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is YQIAEBUTEMLUNP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-14-8-10-17(11-9-14)19-23-22-18(28-19)15(2)29-21-25-24-20(27)26(21)13-12-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,24,27)/t15-/m0/s1.
What are the key properties of 3-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one?
3-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 407.50 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 8602362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).