2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-[4-(2-methylpropyl)phenyl]-4,5-dihydropyridazin-3-one

C23H25N5OS — CID 53324480

IUPAC2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-[4-(2-methylpropyl)phenyl]-4,5-dihydropyridazin-3-one
SMILESCc1ccc(-n2c(N3N=C(c4ccc(CC(C)C)cc4)CCC3=O)n[nH]c2=S)cc1
InChIInChI=1S/C23H25N5OS/c1-15(2)14-17-6-8-18(9-7-17)20-12-13-21(29)28(26-20)22-24-25-23(30)27(22)19-10-4-16(3)5-11-19/h4-11,15H,12-14H2,1-3H3,(H,25,30)
InChIKeyIKBSXAXLGZLSAU-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.97
Rot. Bonds5

About 2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-[4-(2-methylpropyl)phenyl]-4,5-dihydropyridazin-3-one

2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-[4-(2-methylpropyl)phenyl]-4,5-dihydropyridazin-3-one (PubChem CID 53324480) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-[4-(2-methylpropyl)phenyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-[4-(2-methylpropyl)phenyl]-4,5-dihydropyridazin-3-one
PubChem CID53324480
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-[4-(2-methylpropyl)phenyl]-4,5-dihydropyridazin-3-one
SMILESCc1ccc(-n2c(N3N=C(c4ccc(CC(C)C)cc4)CCC3=O)n[nH]c2=S)cc1
InChIInChI=1S/C23H25N5OS/c1-15(2)14-17-6-8-18(9-7-17)20-12-13-21(29)28(26-20)22-24-25-23(30)27(22)19-10-4-16(3)5-11-19/h4-11,15H,12-14H2,1-3H3,(H,25,30)
InChIKeyIKBSXAXLGZLSAU-UHFFFAOYSA-N
XLogP4.97
TPSA66.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-[4-(2-methylpropyl)phenyl]-4,5-dihydropyridazin-3-one?
The IUPAC name of 2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-[4-(2-methylpropyl)phenyl]-4,5-dihydropyridazin-3-one (CID 53324480) is 2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-[4-(2-methylpropyl)phenyl]-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-[4-(2-methylpropyl)phenyl]-4,5-dihydropyridazin-3-one?
The canonical SMILES for 2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-[4-(2-methylpropyl)phenyl]-4,5-dihydropyridazin-3-one is Cc1ccc(-n2c(N3N=C(c4ccc(CC(C)C)cc4)CCC3=O)n[nH]c2=S)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-[4-(2-methylpropyl)phenyl]-4,5-dihydropyridazin-3-one?
The InChIKey is IKBSXAXLGZLSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-15(2)14-17-6-8-18(9-7-17)20-12-13-21(29)28(26-20)22-24-25-23(30)27(22)19-10-4-16(3)5-11-19/h4-11,15H,12-14H2,1-3H3,(H,25,30).
What are the key properties of 2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-[4-(2-methylpropyl)phenyl]-4,5-dihydropyridazin-3-one?
2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-[4-(2-methylpropyl)phenyl]-4,5-dihydropyridazin-3-one has a molecular weight of 419.55 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-[4-(2-methylpropyl)phenyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 53324480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).