6-tert-butyl-2-(2-methylpropyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one

C14H21N5OS — CID 82443668

IUPAC6-tert-butyl-2-(2-methylpropyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one
SMILESCC(C)Cn1nc(C(C)(C)C)cc(-c2nc(=S)[nH][nH]2)c1=O
InChIInChI=1S/C14H21N5OS/c1-8(2)7-19-12(20)9(11-15-13(21)17-16-11)6-10(18-19)14(3,4)5/h6,8H,7H2,1-5H3,(H2,15,16,17,21)
InChIKeyKPXPUPCUGIMEFH-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.64
Rot. Bonds3

About 6-tert-butyl-2-(2-methylpropyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one

6-tert-butyl-2-(2-methylpropyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one (PubChem CID 82443668) has the molecular formula C14H21N5OS and a molecular weight of 307.42 g/mol. Its IUPAC name is 6-tert-butyl-2-(2-methylpropyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-(2-methylpropyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one
PubChem CID82443668
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC Name6-tert-butyl-2-(2-methylpropyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one
SMILESCC(C)Cn1nc(C(C)(C)C)cc(-c2nc(=S)[nH][nH]2)c1=O
InChIInChI=1S/C14H21N5OS/c1-8(2)7-19-12(20)9(11-15-13(21)17-16-11)6-10(18-19)14(3,4)5/h6,8H,7H2,1-5H3,(H2,15,16,17,21)
InChIKeyKPXPUPCUGIMEFH-UHFFFAOYSA-N
XLogP2.64
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.64
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-[6-tert-butyl-2-(2-methylpropyl)-3-oxopyridazin-4-yl]acetyl chloride
CID 82443676
2-methyl-6-(4-methylphenyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82443821
5-(6-tert-butyl-2-methyl-3-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 82452186
6-tert-butyl-4-(butylaminomethyl)-2-(2-methylpropyl)pyridazin-3-one
CID 82443653
2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one
CID 82443366
1-butan-2-yl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroquinolin-2-one
CID 82522333
2-butyl-6-tert-butyl-4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-3-one
CID 82443714
2-ethyl-6-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442203
4-(2-aminopropan-2-yl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one
CID 82443362
4-(2-amino-1,3-thiazol-4-yl)-6-tert-butyl-2-ethylpyridazin-3-one
CID 82443590
4-(2-aminopropan-2-yl)-6-methyl-2-(2-methylpropyl)pyridazin-3-one
CID 82442880
4-(2-amino-1,3-thiazol-4-yl)-6-tert-butyl-2-propylpyridazin-3-one
CID 82443633

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(2-methylpropyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-(2-methylpropyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one (CID 82443668) is 6-tert-butyl-2-(2-methylpropyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-(2-methylpropyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-(2-methylpropyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one is CC(C)Cn1nc(C(C)(C)C)cc(-c2nc(=S)[nH][nH]2)c1=O.
What is the InChIKey of 6-tert-butyl-2-(2-methylpropyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one?
The InChIKey is KPXPUPCUGIMEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS/c1-8(2)7-19-12(20)9(11-15-13(21)17-16-11)6-10(18-19)14(3,4)5/h6,8H,7H2,1-5H3,(H2,15,16,17,21).
What are the key properties of 6-tert-butyl-2-(2-methylpropyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one?
6-tert-butyl-2-(2-methylpropyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one has a molecular weight of 307.42 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(2-methylpropyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one is sourced from PubChem (CID 82443668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).