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

C19H16ClN5OS — CID 51039183

IUPAC2-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-(4-methylphenyl)-4,5-dihydropyridazin-3-one
SMILESCc1ccc(C2=NN(c3n[nH]c(=S)n3-c3ccc(Cl)cc3)C(=O)CC2)cc1
InChIInChI=1S/C19H16ClN5OS/c1-12-2-4-13(5-3-12)16-10-11-17(26)25(23-16)18-21-22-19(27)24(18)15-8-6-14(20)7-9-15/h2-9H,10-11H2,1H3,(H,22,27)
InChIKeyOCNCALQZBGUYOK-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.42
Rot. Bonds3

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

2-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-(4-methylphenyl)-4,5-dihydropyridazin-3-one (PubChem CID 51039183) has the molecular formula C19H16ClN5OS and a molecular weight of 397.89 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-(4-methylphenyl)-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-(4-methylphenyl)-4,5-dihydropyridazin-3-one
PubChem CID51039183
Molecular FormulaC19H16ClN5OS
Molecular Weight397.89 g/mol
Exact Mass397.08
IUPAC Name2-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-(4-methylphenyl)-4,5-dihydropyridazin-3-one
SMILESCc1ccc(C2=NN(c3n[nH]c(=S)n3-c3ccc(Cl)cc3)C(=O)CC2)cc1
InChIInChI=1S/C19H16ClN5OS/c1-12-2-4-13(5-3-12)16-10-11-17(26)25(23-16)18-21-22-19(27)24(18)15-8-6-14(20)7-9-15/h2-9H,10-11H2,1H3,(H,22,27)
InChIKeyOCNCALQZBGUYOK-UHFFFAOYSA-N
XLogP4.42
TPSA66.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
6-(4-ethylphenyl)-2-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-4,5-dihydropyridazin-3-one
CID 53323121
3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 789064
7-(4-chlorophenyl)-3-sulfanylidene-2,5-dihydroimidazo[2,1-c][1,2,4]triazol-6-one
CID 15707933
3-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]benzoic acid
CID 45408122
3-(5-chloro-1H-indol-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 135744809
1-butyl-3-[4-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]phenyl]sulfonylurea
CID 46243210
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 3730040
N-[4-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzamide
CID 11269768
4-(4-chlorophenyl)-3-(2,4-dihydroxy-5-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143627798
4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione
CID 132516254
4-(4-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 2049992

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-(4-methylphenyl)-4,5-dihydropyridazin-3-one?
The IUPAC name of 2-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-(4-methylphenyl)-4,5-dihydropyridazin-3-one (CID 51039183) is 2-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-(4-methylphenyl)-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-(4-methylphenyl)-4,5-dihydropyridazin-3-one?
The canonical SMILES for 2-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-(4-methylphenyl)-4,5-dihydropyridazin-3-one is Cc1ccc(C2=NN(c3n[nH]c(=S)n3-c3ccc(Cl)cc3)C(=O)CC2)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-(4-methylphenyl)-4,5-dihydropyridazin-3-one?
The InChIKey is OCNCALQZBGUYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5OS/c1-12-2-4-13(5-3-12)16-10-11-17(26)25(23-16)18-21-22-19(27)24(18)15-8-6-14(20)7-9-15/h2-9H,10-11H2,1H3,(H,22,27).
What are the key properties of 2-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-(4-methylphenyl)-4,5-dihydropyridazin-3-one?
2-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-(4-methylphenyl)-4,5-dihydropyridazin-3-one has a molecular weight of 397.89 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-6-(4-methylphenyl)-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 51039183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).