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

C21H21N5OS — CID 55530401

IUPAC5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(C(C)Sc2nnc(-c3ccccc3)n2-c2ccc(C)c(C)c2)n1
InChIInChI=1S/C21H21N5OS/c1-13-10-11-18(12-14(13)2)26-19(17-8-6-5-7-9-17)23-24-21(26)28-15(3)20-22-16(4)25-27-20/h5-12,15H,1-4H3
InChIKeyZKCALOJACVVEHQ-UHFFFAOYSA-N
MW391.50 g/mol
LogP5.10
Rot. Bonds5

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

5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 55530401) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
PubChem CID55530401
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(C(C)Sc2nnc(-c3ccccc3)n2-c2ccc(C)c(C)c2)n1
InChIInChI=1S/C21H21N5OS/c1-13-10-11-18(12-14(13)2)26-19(17-8-6-5-7-9-17)23-24-21(26)28-15(3)20-22-16(4)25-27-20/h5-12,15H,1-4H3
InChIKeyZKCALOJACVVEHQ-UHFFFAOYSA-N
XLogP5.10
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
3-cyclopropyl-5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 60516195
5-[1-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 43047137
3-cyclopropyl-5-[1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 78900452
5-[1-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 46567660
5-[1-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 42941837
2-[(1R)-1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135901142
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
5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 55441820
5-[1-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 42947972
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 42987811
3-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 78827074

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole (CID 55530401) is 5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole is Cc1noc(C(C)Sc2nnc(-c3ccccc3)n2-c2ccc(C)c(C)c2)n1.
What is the InChIKey of 5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is ZKCALOJACVVEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-13-10-11-18(12-14(13)2)26-19(17-8-6-5-7-9-17)23-24-21(26)28-15(3)20-22-16(4)25-27-20/h5-12,15H,1-4H3.
What are the key properties of 5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole?
5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 391.50 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 55530401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).