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

C18H23N5OS — CID 46634440

IUPAC5-[1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole
SMILESCc1nnc(SC(C)c2nc(C(C)(C)C)no2)n1Cc1ccccc1
InChIInChI=1S/C18H23N5OS/c1-12(15-19-16(22-24-15)18(3,4)5)25-17-21-20-13(2)23(17)11-14-9-7-6-8-10-14/h6-10,12H,11H2,1-5H3
InChIKeyUSDOIESYRNBNSE-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.17
Rot. Bonds5

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

5-[1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole (PubChem CID 46634440) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 5-[1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole
PubChem CID46634440
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name5-[1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole
SMILESCc1nnc(SC(C)c2nc(C(C)(C)C)no2)n1Cc1ccccc1
InChIInChI=1S/C18H23N5OS/c1-12(15-19-16(22-24-15)18(3,4)5)25-17-21-20-13(2)23(17)11-14-9-7-6-8-10-14/h6-10,12H,11H2,1-5H3
InChIKeyUSDOIESYRNBNSE-UHFFFAOYSA-N
XLogP4.17
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

3-tert-butyl-5-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 46634386
4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
CID 78764056
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-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-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 55550918
3-tert-butyl-5-[1-(3-methylquinoxalin-2-yl)sulfanylethyl]-1,2,4-oxadiazole
CID 42885951
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-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 42943643
5-[1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-butyl-1,2,4-oxadiazole
CID 55573904
2-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 95382872
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2530376
3-tert-butyl-5-[(1S)-1-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 31530868

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole (CID 46634440) is 5-[1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole is Cc1nnc(SC(C)c2nc(C(C)(C)C)no2)n1Cc1ccccc1.
What is the InChIKey of 5-[1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole?
The InChIKey is USDOIESYRNBNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-12(15-19-16(22-24-15)18(3,4)5)25-17-21-20-13(2)23(17)11-14-9-7-6-8-10-14/h6-10,12H,11H2,1-5H3.
What are the key properties of 5-[1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole?
5-[1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole has a molecular weight of 357.48 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole is sourced from PubChem (CID 46634440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).