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

C22H25N5O2S — CID 36982527

IUPAC5-[(1R)-1-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
SMILESCCn1c(S[C@H](C)c2nc(-c3ccco3)no2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H25N5O2S/c1-6-27-19(15-9-11-16(12-10-15)22(3,4)5)24-25-21(27)30-14(2)20-23-18(26-29-20)17-8-7-13-28-17/h7-14H,6H2,1-5H3/t14-/m1/s1
InChIKeyXXXMPCNEZBTGIW-CQSZACIVSA-N
MW423.54 g/mol
LogP5.76
Rot. Bonds6

About 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

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 (PubChem CID 36982527) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(1R)-1-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
PubChem CID36982527
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name5-[(1R)-1-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
SMILESCCn1c(S[C@H](C)c2nc(-c3ccco3)no2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H25N5O2S/c1-6-27-19(15-9-11-16(12-10-15)22(3,4)5)24-25-21(27)30-14(2)20-23-18(26-29-20)17-8-7-13-28-17/h7-14H,6H2,1-5H3/t14-/m1/s1
InChIKeyXXXMPCNEZBTGIW-CQSZACIVSA-N
XLogP5.76
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

5-[(1S)-1-(1-ethyltetrazol-5-yl)sulfanylethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 36983533
5-[(1R)-1-(1-tert-butyltetrazol-5-yl)sulfanylethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 36983477
4-amino-3-[1-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-6-methyl-1,2,4-triazin-5-one
CID 43062139
3-phenyl-5-[1-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 51289432
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
5-[1-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 42955575
3-tert-butyl-5-[1-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 55550918
N,N-diethyl-4-[4-ethyl-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]aniline
CID 55574760
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
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-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 46567685

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(S[C@H](C)c2nc(-c3ccco3)no2)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is XXXMPCNEZBTGIW-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-6-27-19(15-9-11-16(12-10-15)22(3,4)5)24-25-21(27)30-14(2)20-23-18(26-29-20)17-8-7-13-28-17/h7-14H,6H2,1-5H3/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 423.54 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 36982527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).