3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole

C14H10N4O3S — CID 172796336

IUPAC3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESc1cnnc(SCc2nc(-c3ccc4c(c3)OCO4)no2)c1
InChIInChI=1S/C14H10N4O3S/c1-2-13(17-15-5-1)22-7-12-16-14(18-21-12)9-3-4-10-11(6-9)20-8-19-10/h1-6H,7-8H2
InChIKeyQGDLJSSHNOVMIK-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.55
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole

3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 172796336) has the molecular formula C14H10N4O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID172796336
Molecular FormulaC14H10N4O3S
Molecular Weight314.33 g/mol
Exact Mass314.05
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole
SMILESc1cnnc(SCc2nc(-c3ccc4c(c3)OCO4)no2)c1
InChIInChI=1S/C14H10N4O3S/c1-2-13(17-15-5-1)22-7-12-16-14(18-21-12)9-3-4-10-11(6-9)20-8-19-10/h1-6H,7-8H2
InChIKeyQGDLJSSHNOVMIK-UHFFFAOYSA-N
XLogP2.55
TPSA83.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 50786108
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-methylquinazolin-4-amine
CID 174233588
2-(1,3-benzodioxol-5-yl)-5-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 17394352
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-tert-butyl-1H-pyrimidin-6-one
CID 172864620
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-phenylthieno[3,2-d]pyrimidin-4-one
CID 27373170
3-(1,3-benzodioxol-5-yl)-5-[1-(1,3-benzodioxol-5-yl)propyl]-1,2,4-oxadiazole
CID 166327587
2-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 167948707
1-(1,3-benzodioxol-5-yl)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine
CID 166198897
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate
CID 51047444
3-(1,3-benzodioxol-5-yl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91917216
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 8600750
3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 50786055

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole (CID 172796336) is 3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole is c1cnnc(SCc2nc(-c3ccc4c(c3)OCO4)no2)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is QGDLJSSHNOVMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3S/c1-2-13(17-15-5-1)22-7-12-16-14(18-21-12)9-3-4-10-11(6-9)20-8-19-10/h1-6H,7-8H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole?
3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 314.33 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(pyridazin-3-ylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 172796336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).