6-propan-2-yl-2-propyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one

C12H16N4O2S — CID 82443294

IUPAC6-propan-2-yl-2-propyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one
SMILESCCCn1nc(C(C)C)cc(-c2n[nH]c(=S)o2)c1=O
InChIInChI=1S/C12H16N4O2S/c1-4-5-16-11(17)8(6-9(15-16)7(2)3)10-13-14-12(19)18-10/h6-7H,4-5H2,1-3H3,(H,14,19)
InChIKeyZXDYLTQZBTTWFS-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.49
Rot. Bonds4

About 6-propan-2-yl-2-propyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one

6-propan-2-yl-2-propyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one (PubChem CID 82443294) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 6-propan-2-yl-2-propyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one.

Molecular Properties

Compound Name6-propan-2-yl-2-propyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one
PubChem CID82443294
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name6-propan-2-yl-2-propyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one
SMILESCCCn1nc(C(C)C)cc(-c2n[nH]c(=S)o2)c1=O
InChIInChI=1S/C12H16N4O2S/c1-4-5-16-11(17)8(6-9(15-16)7(2)3)10-13-14-12(19)18-10/h6-7H,4-5H2,1-3H3,(H,14,19)
InChIKeyZXDYLTQZBTTWFS-UHFFFAOYSA-N
XLogP2.49
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-butyl-6-tert-butyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one
CID 82443714
2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82443229
1-propyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82523132
1-(3-methoxypropyl)-6-propan-2-yl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one
CID 82524029
2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one
CID 82443366
5-(2-butyl-5-methylpyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione
CID 23006767
1-propan-2-yl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one
CID 82527091
6-tert-butyl-1-(2-methylpropyl)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-2-one
CID 82523649
5-(6,8-dimethyl-2-propan-2-ylquinolin-4-yl)-3H-1,3,4-oxadiazole-2-thione
CID 82448568
4-[(2-methylpropylamino)methyl]-6-propan-2-yl-2-propylpyridazin-3-one
CID 82443259
2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one
CID 82443160
5-(5-ethyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione
CID 23006789

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-2-propyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one?
The IUPAC name of 6-propan-2-yl-2-propyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one (CID 82443294) is 6-propan-2-yl-2-propyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one.
What is the SMILES notation for 6-propan-2-yl-2-propyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one?
The canonical SMILES for 6-propan-2-yl-2-propyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one is CCCn1nc(C(C)C)cc(-c2n[nH]c(=S)o2)c1=O.
What is the InChIKey of 6-propan-2-yl-2-propyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one?
The InChIKey is ZXDYLTQZBTTWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-4-5-16-11(17)8(6-9(15-16)7(2)3)10-13-14-12(19)18-10/h6-7H,4-5H2,1-3H3,(H,14,19).
What are the key properties of 6-propan-2-yl-2-propyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one?
6-propan-2-yl-2-propyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one has a molecular weight of 280.35 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-2-propyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one is sourced from PubChem (CID 82443294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).