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

C13H9ClN4OS — CID 8512032

IUPAC3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(CSc3ncccn3)n2)cc1
InChIInChI=1S/C13H9ClN4OS/c14-10-4-2-9(3-5-10)12-17-11(19-18-12)8-20-13-15-6-1-7-16-13/h1-7H,8H2
InChIKeyQMAJNVDRHUTVCJ-UHFFFAOYSA-N
MW304.76 g/mol
LogP3.47
Rot. Bonds4

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

3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 8512032) has the molecular formula C13H9ClN4OS and a molecular weight of 304.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID8512032
Molecular FormulaC13H9ClN4OS
Molecular Weight304.76 g/mol
Exact Mass304.02
IUPAC Name3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESClc1ccc(-c2noc(CSc3ncccn3)n2)cc1
InChIInChI=1S/C13H9ClN4OS/c14-10-4-2-9(3-5-10)12-17-11(19-18-12)8-20-13-15-6-1-7-16-13/h1-7H,8H2
InChIKeyQMAJNVDRHUTVCJ-UHFFFAOYSA-N
XLogP3.47
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 27210901
3-(4-chlorophenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 8535952
5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-thiazol-2-amine
CID 43249825
3-(4-tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 2726201
5-(pyrimidin-2-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 18136131
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
CID 29127086
5-(bromomethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 59402660
3-(4-chlorophenyl)-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 8515136
3-(3-bromophenyl)-5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 34793737
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate
CID 77060292
3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyrazin-2-amine
CID 106678763
5-(2-benzylsulfanylethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 8798150

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole (CID 8512032) is 3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole is Clc1ccc(-c2noc(CSc3ncccn3)n2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is QMAJNVDRHUTVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4OS/c14-10-4-2-9(3-5-10)12-17-11(19-18-12)8-20-13-15-6-1-7-16-13/h1-7H,8H2.
What are the key properties of 3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole?
3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 304.76 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 8512032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).