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

C11H15N5OS — CID 82443081

IUPAC5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-propan-2-yl-1H-pyridazin-6-one
SMILESCCn1c(-c2cc(C(C)C)n[nH]c2=O)n[nH]c1=S
InChIInChI=1S/C11H15N5OS/c1-4-16-9(13-15-11(16)18)7-5-8(6(2)3)12-14-10(7)17/h5-6H,4H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyMTDFYFRWGKFNPR-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.83
Rot. Bonds3

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

5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-propan-2-yl-1H-pyridazin-6-one (PubChem CID 82443081) has the molecular formula C11H15N5OS and a molecular weight of 265.34 g/mol. Its IUPAC name is 5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-propan-2-yl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-propan-2-yl-1H-pyridazin-6-one
PubChem CID82443081
Molecular FormulaC11H15N5OS
Molecular Weight265.34 g/mol
Exact Mass265.10
IUPAC Name5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-propan-2-yl-1H-pyridazin-6-one
SMILESCCn1c(-c2cc(C(C)C)n[nH]c2=O)n[nH]c1=S
InChIInChI=1S/C11H15N5OS/c1-4-16-9(13-15-11(16)18)7-5-8(6(2)3)12-14-10(7)17/h5-6H,4H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyMTDFYFRWGKFNPR-UHFFFAOYSA-N
XLogP1.83
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82443229
2-methyl-4-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-propan-2-ylpyridazin-3-one
CID 82443160
2-ethyl-4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methylpyridazin-3-one
CID 82442747
4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 860814
4-ethyl-3-[3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57386483
3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1-propylpyridin-2-one
CID 82526969
2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one
CID 82443366
4-ethyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 82828906
4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115389682
1-ethyl-6-propan-2-yl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 82524513
3-(2,5-difluoro-3-nitrophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 107122545
3-[2-[4-[(2R)-butan-2-yl]phenyl]quinolin-4-yl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 7026725

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-propan-2-yl-1H-pyridazin-6-one?
The IUPAC name of 5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-propan-2-yl-1H-pyridazin-6-one (CID 82443081) is 5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-propan-2-yl-1H-pyridazin-6-one.
What is the SMILES notation for 5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-propan-2-yl-1H-pyridazin-6-one?
The canonical SMILES for 5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-propan-2-yl-1H-pyridazin-6-one is CCn1c(-c2cc(C(C)C)n[nH]c2=O)n[nH]c1=S.
What is the InChIKey of 5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-propan-2-yl-1H-pyridazin-6-one?
The InChIKey is MTDFYFRWGKFNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5OS/c1-4-16-9(13-15-11(16)18)7-5-8(6(2)3)12-14-10(7)17/h5-6H,4H2,1-3H3,(H,14,17)(H,15,18).
What are the key properties of 5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-propan-2-yl-1H-pyridazin-6-one?
5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-propan-2-yl-1H-pyridazin-6-one has a molecular weight of 265.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-3-propan-2-yl-1H-pyridazin-6-one is sourced from PubChem (CID 82443081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).