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

C21H28N6OS — CID 31532144

IUPAC3-tert-butyl-5-[(1R)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-n2c(S[C@H](C)c3nc(C(C)(C)C)no3)nnc2N2CCCC2)cc1
InChIInChI=1S/C21H28N6OS/c1-14-8-10-16(11-9-14)27-19(26-12-6-7-13-26)23-24-20(27)29-15(2)17-22-18(25-28-17)21(3,4)5/h8-11,15H,6-7,12-13H2,1-5H3/t15-/m1/s1
InChIKeySPKRARVFIJYPGE-OAHLLOKOSA-N
MW412.56 g/mol
LogP4.71
Rot. Bonds5

About 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

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 (PubChem CID 31532144) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-tert-butyl-5-[(1R)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
PubChem CID31532144
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name3-tert-butyl-5-[(1R)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCc1ccc(-n2c(S[C@H](C)c3nc(C(C)(C)C)no3)nnc2N2CCCC2)cc1
InChIInChI=1S/C21H28N6OS/c1-14-8-10-16(11-9-14)27-19(26-12-6-7-13-26)23-24-20(27)29-15(2)17-22-18(25-28-17)21(3,4)5/h8-11,15H,6-7,12-13H2,1-5H3/t15-/m1/s1
InChIKeySPKRARVFIJYPGE-OAHLLOKOSA-N
XLogP4.71
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

3-(furan-2-yl)-5-[1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 42955619
3-(furan-2-yl)-5-[(1R)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 36983365
3-(furan-2-yl)-5-[(1S)-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 36983366
4-[5-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 46531176
3-tert-butyl-5-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46634563
5-[(1R)-1-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 35193100
4-[4-phenyl-5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 42948053
4-[4-phenyl-5-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine
CID 25332216
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-[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2c(S[C@H](C)c3nc(C(C)(C)C)no3)nnc2N2CCCC2)cc1.
What is the InChIKey of 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?
The InChIKey is SPKRARVFIJYPGE-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-14-8-10-16(11-9-14)27-19(26-12-6-7-13-26)23-24-20(27)29-15(2)17-22-18(25-28-17)21(3,4)5/h8-11,15H,6-7,12-13H2,1-5H3/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 412.56 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 31532144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).