2-(4-chlorophenyl)-5-(pyrimidin-2-ylmethylsulfonyl)-1,3,4-oxadiazole

C13H9ClN4O3S — CID 177372174

IUPAC2-(4-chlorophenyl)-5-(pyrimidin-2-ylmethylsulfonyl)-1,3,4-oxadiazole
SMILESO=S(=O)(Cc1ncccn1)c1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C13H9ClN4O3S/c14-10-4-2-9(3-5-10)12-17-18-13(21-12)22(19,20)8-11-15-6-1-7-16-11/h1-7H,8H2
InChIKeyGNJHJVQSAOMFPB-UHFFFAOYSA-N
MW336.76 g/mol
LogP2.15
Rot. Bonds4

About 2-(4-chlorophenyl)-5-(pyrimidin-2-ylmethylsulfonyl)-1,3,4-oxadiazole

2-(4-chlorophenyl)-5-(pyrimidin-2-ylmethylsulfonyl)-1,3,4-oxadiazole (PubChem CID 177372174) has the molecular formula C13H9ClN4O3S and a molecular weight of 336.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(pyrimidin-2-ylmethylsulfonyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(pyrimidin-2-ylmethylsulfonyl)-1,3,4-oxadiazole
PubChem CID177372174
Molecular FormulaC13H9ClN4O3S
Molecular Weight336.76 g/mol
Exact Mass336.01
IUPAC Name2-(4-chlorophenyl)-5-(pyrimidin-2-ylmethylsulfonyl)-1,3,4-oxadiazole
SMILESO=S(=O)(Cc1ncccn1)c1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C13H9ClN4O3S/c14-10-4-2-9(3-5-10)12-17-18-13(21-12)22(19,20)8-11-15-6-1-7-16-11/h1-7H,8H2
InChIKeyGNJHJVQSAOMFPB-UHFFFAOYSA-N
XLogP2.15
TPSA98.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.76
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(pyrimidin-2-ylmethylsulfonyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-(pyrimidin-2-ylmethylsulfonyl)-1,3,4-oxadiazole (CID 177372174) is 2-(4-chlorophenyl)-5-(pyrimidin-2-ylmethylsulfonyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(pyrimidin-2-ylmethylsulfonyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-(pyrimidin-2-ylmethylsulfonyl)-1,3,4-oxadiazole is O=S(=O)(Cc1ncccn1)c1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(pyrimidin-2-ylmethylsulfonyl)-1,3,4-oxadiazole?
The InChIKey is GNJHJVQSAOMFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O3S/c14-10-4-2-9(3-5-10)12-17-18-13(21-12)22(19,20)8-11-15-6-1-7-16-11/h1-7H,8H2.
What are the key properties of 2-(4-chlorophenyl)-5-(pyrimidin-2-ylmethylsulfonyl)-1,3,4-oxadiazole?
2-(4-chlorophenyl)-5-(pyrimidin-2-ylmethylsulfonyl)-1,3,4-oxadiazole has a molecular weight of 336.76 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(pyrimidin-2-ylmethylsulfonyl)-1,3,4-oxadiazole is sourced from PubChem (CID 177372174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).