2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole

C16H15N7O2S — CID 60602055

IUPAC2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole
SMILESCCc1ccc(-c2noc(CSc3nnc(Cn4cncn4)o3)n2)cc1
InChIInChI=1S/C16H15N7O2S/c1-2-11-3-5-12(6-4-11)15-19-14(25-22-15)8-26-16-21-20-13(24-16)7-23-10-17-9-18-23/h3-6,9-10H,2,7-8H2,1H3
InChIKeyYLSPJBMICOMKMN-UHFFFAOYSA-N
MW369.41 g/mol
LogP2.61
Rot. Bonds7

About 2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole

2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole (PubChem CID 60602055) has the molecular formula C16H15N7O2S and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole
PubChem CID60602055
Molecular FormulaC16H15N7O2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole
SMILESCCc1ccc(-c2noc(CSc3nnc(Cn4cncn4)o3)n2)cc1
InChIInChI=1S/C16H15N7O2S/c1-2-11-3-5-12(6-4-11)15-19-14(25-22-15)8-26-16-21-20-13(24-16)7-23-10-17-9-18-23/h3-6,9-10H,2,7-8H2,1H3
InChIKeyYLSPJBMICOMKMN-UHFFFAOYSA-N
XLogP2.61
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole
CID 60593364
3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
CID 16736460
2-(3,5-dimethoxyphenyl)-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46825324
N-phenyl-4-[[5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzamide
CID 86906468
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 25388136
2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[(1R)-1-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazole
CID 41075823
3-(4-ethylphenyl)-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24523209
3-(4-ethylphenyl)-5-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24579540
3-(4-ethylphenyl)-5-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 18140820
N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 46823094
5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 46329570
3-(3,5-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
CID 110170443

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole (CID 60602055) is 2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole is CCc1ccc(-c2noc(CSc3nnc(Cn4cncn4)o3)n2)cc1.
What is the InChIKey of 2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole?
The InChIKey is YLSPJBMICOMKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O2S/c1-2-11-3-5-12(6-4-11)15-19-14(25-22-15)8-26-16-21-20-13(24-16)7-23-10-17-9-18-23/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of 2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole?
2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole has a molecular weight of 369.41 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 60602055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).