2-phenyl-5-(2H-triazol-4-ylsulfanylmethyl)-1,3,4-oxadiazole

C11H9N5OS — CID 86778427

IUPAC2-phenyl-5-(2H-triazol-4-ylsulfanylmethyl)-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(CSc3cn[nH]n3)o2)cc1
InChIInChI=1S/C11H9N5OS/c1-2-4-8(5-3-1)11-15-13-9(17-11)7-18-10-6-12-16-14-10/h1-6H,7H2,(H,12,14,16)
InChIKeyRWXDMRUHSRBCQL-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.15
Rot. Bonds4

About 2-phenyl-5-(2H-triazol-4-ylsulfanylmethyl)-1,3,4-oxadiazole

2-phenyl-5-(2H-triazol-4-ylsulfanylmethyl)-1,3,4-oxadiazole (PubChem CID 86778427) has the molecular formula C11H9N5OS and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-phenyl-5-(2H-triazol-4-ylsulfanylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-(2H-triazol-4-ylsulfanylmethyl)-1,3,4-oxadiazole
PubChem CID86778427
Molecular FormulaC11H9N5OS
Molecular Weight259.29 g/mol
Exact Mass259.05
IUPAC Name2-phenyl-5-(2H-triazol-4-ylsulfanylmethyl)-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(CSc3cn[nH]n3)o2)cc1
InChIInChI=1S/C11H9N5OS/c1-2-4-8(5-3-1)11-15-13-9(17-11)7-18-10-6-12-16-14-10/h1-6H,7H2,(H,12,14,16)
InChIKeyRWXDMRUHSRBCQL-UHFFFAOYSA-N
XLogP2.15
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 78762124
ethane;2-(methylsulfanylmethyl)-5-phenyl-1,3,4-oxadiazole
CID 178170665
2-phenyl-5-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 2106171
4-methyl-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 8980150
2-[(4-methylquinolin-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 2456270
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 8707948
2-(4-bromophenyl)-5-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 29351676
2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 46693046
2-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 6457752
3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 79133881
2-benzhydryl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 19060730
2-phenyl-5-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 7857109

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(2H-triazol-4-ylsulfanylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-(2H-triazol-4-ylsulfanylmethyl)-1,3,4-oxadiazole (CID 86778427) is 2-phenyl-5-(2H-triazol-4-ylsulfanylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-(2H-triazol-4-ylsulfanylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-(2H-triazol-4-ylsulfanylmethyl)-1,3,4-oxadiazole is c1ccc(-c2nnc(CSc3cn[nH]n3)o2)cc1.
What is the InChIKey of 2-phenyl-5-(2H-triazol-4-ylsulfanylmethyl)-1,3,4-oxadiazole?
The InChIKey is RWXDMRUHSRBCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5OS/c1-2-4-8(5-3-1)11-15-13-9(17-11)7-18-10-6-12-16-14-10/h1-6H,7H2,(H,12,14,16).
What are the key properties of 2-phenyl-5-(2H-triazol-4-ylsulfanylmethyl)-1,3,4-oxadiazole?
2-phenyl-5-(2H-triazol-4-ylsulfanylmethyl)-1,3,4-oxadiazole has a molecular weight of 259.29 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(2H-triazol-4-ylsulfanylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 86778427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).