2-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide

C23H22N6O2S — CID 108733162

IUPAC2-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide
SMILESCCSc1n[nH]c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)nn(CC)c2=O)n1
InChIInChI=1S/C23H22N6O2S/c1-3-29-21(31)18(20(30)24-22-25-23(27-26-22)32-4-2)17(15-11-7-5-8-12-15)19(28-29)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3,(H2,24,25,26,27,30)
InChIKeyUPORFAYOCXXDGI-UHFFFAOYSA-N
MW446.54 g/mol
LogP4.08
Rot. Bonds7

About 2-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide

2-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide (PubChem CID 108733162) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 2-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide
PubChem CID108733162
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Name2-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide
SMILESCCSc1n[nH]c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)nn(CC)c2=O)n1
InChIInChI=1S/C23H22N6O2S/c1-3-29-21(31)18(20(30)24-22-25-23(27-26-22)32-4-2)17(15-11-7-5-8-12-15)19(28-29)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3,(H2,24,25,26,27,30)
InChIKeyUPORFAYOCXXDGI-UHFFFAOYSA-N
XLogP4.08
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide with MolForge

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Related Compounds

2-ethyl-N-(1H-indazol-6-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 21001865
N-(2,3-dichlorophenyl)-2-ethyl-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108790725
N-(2,5-difluorophenyl)-2-ethyl-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108803435
2-ethyl-3-oxo-N-(2-oxo-1H-pyrimidin-6-yl)-5,6-diphenylpyridazine-4-carboxamide
CID 108803445
N-(2,3-dimethylphenyl)-2-ethyl-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108790783
2-ethyl-N-(3-methylphenyl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108803513
N-(2-chloro-4,6-dimethylphenyl)-2-ethyl-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108790852
2-ethyl-3-oxo-5,6-diphenyl-N-quinolin-8-ylpyridazine-4-carboxamide
CID 108790850
N-(4-butoxyphenyl)-2-ethyl-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108790832
4-[(2-ethyl-3-oxo-5,6-diphenylpyridazine-4-carbonyl)amino]-2-hydroxybenzoic acid
CID 108803452
2-ethyl-3-oxo-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-5,6-diphenylpyridazine-4-carboxamide
CID 108803455
N-(2,5-dimethoxyphenyl)-2-ethyl-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108790773

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide?
The IUPAC name of 2-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide (CID 108733162) is 2-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide.
What is the SMILES notation for 2-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide?
The canonical SMILES for 2-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide is CCSc1n[nH]c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)nn(CC)c2=O)n1.
What is the InChIKey of 2-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide?
The InChIKey is UPORFAYOCXXDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-3-29-21(31)18(20(30)24-22-25-23(27-26-22)32-4-2)17(15-11-7-5-8-12-15)19(28-29)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3,(H2,24,25,26,27,30).
What are the key properties of 2-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide?
2-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide has a molecular weight of 446.54 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide is sourced from PubChem (CID 108733162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).