5-[(1R)-1-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole

C21H20ClN5OS — CID 52558447

IUPAC5-[(1R)-1-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1ccc(C)c(-n2c(S[C@H](C)c3nc(C)no3)nnc2-c2ccccc2Cl)c1
InChIInChI=1S/C21H20ClN5OS/c1-12-9-10-13(2)18(11-12)27-19(16-7-5-6-8-17(16)22)24-25-21(27)29-14(3)20-23-15(4)26-28-20/h5-11,14H,1-4H3/t14-/m1/s1
InChIKeyAAUYJGVVZXAMOH-CQSZACIVSA-N
MW425.95 g/mol
LogP5.75
Rot. Bonds5

About 5-[(1R)-1-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole

5-[(1R)-1-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 52558447) has the molecular formula C21H20ClN5OS and a molecular weight of 425.95 g/mol. Its IUPAC name is 5-[(1R)-1-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1R)-1-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
PubChem CID52558447
Molecular FormulaC21H20ClN5OS
Molecular Weight425.95 g/mol
Exact Mass425.11
IUPAC Name5-[(1R)-1-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1ccc(C)c(-n2c(S[C@H](C)c3nc(C)no3)nnc2-c2ccccc2Cl)c1
InChIInChI=1S/C21H20ClN5OS/c1-12-9-10-13(2)18(11-12)27-19(16-7-5-6-8-17(16)22)24-25-21(27)29-14(3)20-23-15(4)26-28-20/h5-11,14H,1-4H3/t14-/m1/s1
InChIKeyAAUYJGVVZXAMOH-CQSZACIVSA-N
XLogP5.75
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.95
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(1R)-1-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole with MolForge

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Related Compounds

2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42970635
5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 55530401
5-[1-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 43047137
(2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 40799770
5-[1-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole
CID 55848157
3-(2-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole
CID 24561994
2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 16508895
(2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2379839
5-[1-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 134035806
2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2462182
5-[1-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 42888840
5-[(1S)-1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 35163510

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(1R)-1-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole (CID 52558447) is 5-[(1R)-1-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1R)-1-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1R)-1-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole is Cc1ccc(C)c(-n2c(S[C@H](C)c3nc(C)no3)nnc2-c2ccccc2Cl)c1.
What is the InChIKey of 5-[(1R)-1-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is AAUYJGVVZXAMOH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20ClN5OS/c1-12-9-10-13(2)18(11-12)27-19(16-7-5-6-8-17(16)22)24-25-21(27)29-14(3)20-23-15(4)26-28-20/h5-11,14H,1-4H3/t14-/m1/s1.
What are the key properties of 5-[(1R)-1-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole?
5-[(1R)-1-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 425.95 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 52558447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).