2-[1-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

C21H23N5O2S — CID 55391972

IUPAC2-[1-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(C(C)Sc3nnc(-c4ccco4)n3CC(C)C)o2)cc1
InChIInChI=1S/C21H23N5O2S/c1-13(2)12-26-18(17-6-5-11-27-17)22-25-21(26)29-15(4)19-23-24-20(28-19)16-9-7-14(3)8-10-16/h5-11,13,15H,12H2,1-4H3
InChIKeyQDIXPYQQGBRNDH-UHFFFAOYSA-N
MW409.52 g/mol
LogP5.41
Rot. Bonds7

About 2-[1-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

2-[1-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 55391972) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[1-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID55391972
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-[1-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(C(C)Sc3nnc(-c4ccco4)n3CC(C)C)o2)cc1
InChIInChI=1S/C21H23N5O2S/c1-13(2)12-26-18(17-6-5-11-27-17)22-25-21(26)29-15(4)19-23-24-20(28-19)16-9-7-14(3)8-10-16/h5-11,13,15H,12H2,1-4H3
InChIKeyQDIXPYQQGBRNDH-UHFFFAOYSA-N
XLogP5.41
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.52
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(1R)-1-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7629926
2-[(1S)-1-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 41104276
2-[1-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807804
2-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 51312887
2-[(1S)-1-[2-(furan-2-yl)quinazolin-4-yl]sulfanylethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 30091775
3-(2-methylfuran-3-yl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,2,4-triazol-4-amine
CID 51209297
2-(4-methylphenyl)-5-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3,4-oxadiazole
CID 78812077
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 51209528
2-[1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807673
4-[4-(2-methylpropyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 74637277
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 84603280
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 84603271

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 55391972) is 2-[1-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(C(C)Sc3nnc(-c4ccco4)n3CC(C)C)o2)cc1.
What is the InChIKey of 2-[1-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is QDIXPYQQGBRNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-13(2)12-26-18(17-6-5-11-27-17)22-25-21(26)29-15(4)19-23-24-20(28-19)16-9-7-14(3)8-10-16/h5-11,13,15H,12H2,1-4H3.
What are the key properties of 2-[1-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-[1-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 409.52 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 55391972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).