2-(2-chlorophenyl)-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole

C14H9ClN6OS — CID 122137162

IUPAC2-(2-chlorophenyl)-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole
SMILESClc1ccccc1-c1nnc(CSc2ncnc3nc[nH]c23)o1
InChIInChI=1S/C14H9ClN6OS/c15-9-4-2-1-3-8(9)13-21-20-10(22-13)5-23-14-11-12(17-6-16-11)18-7-19-14/h1-4,6-7H,5H2,(H,16,17,18,19)
InChIKeyALQNIHOLHWRYFQ-UHFFFAOYSA-N
MW344.79 g/mol
LogP3.35
Rot. Bonds4

About 2-(2-chlorophenyl)-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole

2-(2-chlorophenyl)-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole (PubChem CID 122137162) has the molecular formula C14H9ClN6OS and a molecular weight of 344.79 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole
PubChem CID122137162
Molecular FormulaC14H9ClN6OS
Molecular Weight344.79 g/mol
Exact Mass344.02
IUPAC Name2-(2-chlorophenyl)-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole
SMILESClc1ccccc1-c1nnc(CSc2ncnc3nc[nH]c23)o1
InChIInChI=1S/C14H9ClN6OS/c15-9-4-2-1-3-8(9)13-21-20-10(22-13)5-23-14-11-12(17-6-16-11)18-7-19-14/h1-4,6-7H,5H2,(H,16,17,18,19)
InChIKeyALQNIHOLHWRYFQ-UHFFFAOYSA-N
XLogP3.35
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chlorophenyl)-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole (CID 122137162) is 2-(2-chlorophenyl)-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chlorophenyl)-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chlorophenyl)-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole is Clc1ccccc1-c1nnc(CSc2ncnc3nc[nH]c23)o1.
What is the InChIKey of 2-(2-chlorophenyl)-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole?
The InChIKey is ALQNIHOLHWRYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN6OS/c15-9-4-2-1-3-8(9)13-21-20-10(22-13)5-23-14-11-12(17-6-16-11)18-7-19-14/h1-4,6-7H,5H2,(H,16,17,18,19).
What are the key properties of 2-(2-chlorophenyl)-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole?
2-(2-chlorophenyl)-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole has a molecular weight of 344.79 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 122137162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).