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

C12H17N5OS — CID 82442748

IUPAC2-ethyl-6-methyl-4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
SMILESCCn1nc(C)cc(-c2n[nH]c(=S)n2C(C)C)c1=O
InChIInChI=1S/C12H17N5OS/c1-5-16-11(18)9(6-8(4)15-16)10-13-14-12(19)17(10)7(2)3/h6-7H,5H2,1-4H3,(H,14,19)
InChIKeySFUJGPGAIFCBMB-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.07
Rot. Bonds3

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

2-ethyl-6-methyl-4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one (PubChem CID 82442748) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-ethyl-6-methyl-4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-ethyl-6-methyl-4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
PubChem CID82442748
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name2-ethyl-6-methyl-4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
SMILESCCn1nc(C)cc(-c2n[nH]c(=S)n2C(C)C)c1=O
InChIInChI=1S/C12H17N5OS/c1-5-16-11(18)9(6-8(4)15-16)10-13-14-12(19)17(10)7(2)3/h6-7H,5H2,1-4H3,(H,14,19)
InChIKeySFUJGPGAIFCBMB-UHFFFAOYSA-N
XLogP2.07
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.07
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-ethyl-4-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-methylpyridazin-3-one
CID 82442747
2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82443229
1-ethyl-3-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 82523250
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
2-(2-methylpropyl)-4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-6-propan-2-ylpyridazin-3-one
CID 82443366
3-(3-ethyl-1-methylpyrazol-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390133
4-(1-aminoethyl)-2-ethyl-6-methylpyridazin-3-one
CID 82442775
3-(2,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390208
3-(2,4-difluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300104
2-(2-methoxyethyl)-6-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442504
3-(2-fluorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 978073
2-ethyl-6-methyl-4-(sulfanylmethyl)pyridazin-3-one
CID 82442720

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-methyl-4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one?
The IUPAC name of 2-ethyl-6-methyl-4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one (CID 82442748) is 2-ethyl-6-methyl-4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one.
What is the SMILES notation for 2-ethyl-6-methyl-4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one?
The canonical SMILES for 2-ethyl-6-methyl-4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one is CCn1nc(C)cc(-c2n[nH]c(=S)n2C(C)C)c1=O.
What is the InChIKey of 2-ethyl-6-methyl-4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one?
The InChIKey is SFUJGPGAIFCBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-5-16-11(18)9(6-8(4)15-16)10-13-14-12(19)17(10)7(2)3/h6-7H,5H2,1-4H3,(H,14,19).
What are the key properties of 2-ethyl-6-methyl-4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one?
2-ethyl-6-methyl-4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one has a molecular weight of 279.37 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-methyl-4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one is sourced from PubChem (CID 82442748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).