3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine

C20H28N6OS — CID 55552302

IUPAC3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine
SMILESCC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)c1nc(C(C)(C)C)no1
InChIInChI=1S/C20H28N6OS/c1-12(16-22-17(25-27-16)20(5,6)7)28-18-24-23-15(26(18)21)13-8-10-14(11-9-13)19(2,3)4/h8-12H,21H2,1-7H3
InChIKeyJQAKFJCYRIEXKV-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.49
Rot. Bonds4

About 3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine

3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine (PubChem CID 55552302) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine
PubChem CID55552302
Molecular FormulaC20H28N6OS
Molecular Weight400.55 g/mol
Exact Mass400.20
IUPAC Name3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine
SMILESCC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)c1nc(C(C)(C)C)no1
InChIInChI=1S/C20H28N6OS/c1-12(16-22-17(25-27-16)20(5,6)7)28-18-24-23-15(26(18)21)13-8-10-14(11-9-13)19(2,3)4/h8-12H,21H2,1-7H3
InChIKeyJQAKFJCYRIEXKV-UHFFFAOYSA-N
XLogP4.49
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-(4-methylphenyl)-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 46604393
3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-fluorophenyl)-1,2,4-triazol-4-amine
CID 86919874
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-(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-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 55551034
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-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 43047137
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-[(1S)-1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 31530868
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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine (CID 55552302) is 3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine is CC(Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)c1nc(C(C)(C)C)no1.
What is the InChIKey of 3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine?
The InChIKey is JQAKFJCYRIEXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-12(16-22-17(25-27-16)20(5,6)7)28-18-24-23-15(26(18)21)13-8-10-14(11-9-13)19(2,3)4/h8-12H,21H2,1-7H3.
What are the key properties of 3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine?
3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine has a molecular weight of 400.55 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-5-(4-tert-butylphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 55552302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).