3-tert-butyl-5-[1-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

C21H29N5OS — CID 42943634

IUPAC3-tert-butyl-5-[1-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)c1nc(C(C)(C)C)no1
InChIInChI=1S/C21H29N5OS/c1-13(17-22-18(25-27-17)21(5,6)7)28-19-24-23-16(26(19)8)14-9-11-15(12-10-14)20(2,3)4/h9-13H,1-8H3
InChIKeyJPEWZXKRLLSEHQ-UHFFFAOYSA-N
MW399.56 g/mol
LogP5.31
Rot. Bonds4

About 3-tert-butyl-5-[1-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

3-tert-butyl-5-[1-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (PubChem CID 42943634) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 3-tert-butyl-5-[1-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[1-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
PubChem CID42943634
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name3-tert-butyl-5-[1-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)c1nc(C(C)(C)C)no1
InChIInChI=1S/C21H29N5OS/c1-13(17-22-18(25-27-17)21(5,6)7)28-19-24-23-16(26(19)8)14-9-11-15(12-10-14)20(2,3)4/h9-13H,1-8H3
InChIKeyJPEWZXKRLLSEHQ-UHFFFAOYSA-N
XLogP5.31
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine
CID 55552302
3-tert-butyl-5-[(1S)-1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 31530868
3-tert-butyl-5-[1-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 55550918
2-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
CID 46634485
3-tert-butyl-5-[(1R)-1-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 95304857
3-tert-butyl-5-[1-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 55551034
5-[(1R)-1-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 36982527
3-tert-butyl-5-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 46634386
5-[1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole
CID 46634440
3-tert-butyl-5-[(1R)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 31532144
3-tert-butyl-5-[1-(3-methylquinoxalin-2-yl)sulfanylethyl]-1,2,4-oxadiazole
CID 42885951
(2S)-N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8935027

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[1-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[1-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (CID 42943634) is 3-tert-butyl-5-[1-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[1-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[1-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is CC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1C)c1nc(C(C)(C)C)no1.
What is the InChIKey of 3-tert-butyl-5-[1-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is JPEWZXKRLLSEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-13(17-22-18(25-27-17)21(5,6)7)28-19-24-23-16(26(19)8)14-9-11-15(12-10-14)20(2,3)4/h9-13H,1-8H3.
What are the key properties of 3-tert-butyl-5-[1-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[1-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 399.56 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[1-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 42943634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).