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

C20H19N5O2S — CID 27348840

IUPAC4-benzyl-3-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCc1cccc(-c2nnc([C@@H](C)Sc3n[nH]c(=O)n3Cc3ccccc3)o2)c1
InChIInChI=1S/C20H19N5O2S/c1-13-7-6-10-16(11-13)18-22-21-17(27-18)14(2)28-20-24-23-19(26)25(20)12-15-8-4-3-5-9-15/h3-11,14H,12H2,1-2H3,(H,23,26)/t14-/m1/s1
InChIKeyCAJJKBZEXCQKPT-CQSZACIVSA-N
MW393.47 g/mol
LogP3.83
Rot. Bonds6

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

4-benzyl-3-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 27348840) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-benzyl-3-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-benzyl-3-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID27348840
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name4-benzyl-3-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCc1cccc(-c2nnc([C@@H](C)Sc3n[nH]c(=O)n3Cc3ccccc3)o2)c1
InChIInChI=1S/C20H19N5O2S/c1-13-7-6-10-16(11-13)18-22-21-17(27-18)14(2)28-20-24-23-19(26)25(20)12-15-8-4-3-5-9-15/h3-11,14H,12H2,1-2H3,(H,23,26)/t14-/m1/s1
InChIKeyCAJJKBZEXCQKPT-CQSZACIVSA-N
XLogP3.83
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807673
2-(3-methylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7629943
2-[1-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 18199263
2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 51923748
2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7129414
2-(3-methylphenyl)-5-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]-1,3,4-oxadiazole
CID 41137680
2-(dichloromethyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 43913057
2-[(1S)-1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 9171034
4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 864201
(2S)-2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 26167855
2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807804

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 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) is 4-benzyl-3-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-benzyl-3-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-benzyl-3-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one is Cc1cccc(-c2nnc([C@@H](C)Sc3n[nH]c(=O)n3Cc3ccccc3)o2)c1.
What is the InChIKey of 4-benzyl-3-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is CAJJKBZEXCQKPT-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-13-7-6-10-16(11-13)18-22-21-17(27-18)14(2)28-20-24-23-19(26)25(20)12-15-8-4-3-5-9-15/h3-11,14H,12H2,1-2H3,(H,23,26)/t14-/m1/s1.
What are the key properties of 4-benzyl-3-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-benzyl-3-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 393.47 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 27348840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).