6-[[4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methoxy]-2-phenylpyridazin-3-one

C23H23N5O2S — CID 1489321

IUPAC6-[[4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methoxy]-2-phenylpyridazin-3-one
SMILESCCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCc1ccccc1C
InChIInChI=1S/C23H23N5O2S/c1-3-27-20(24-25-23(27)31-16-18-10-8-7-9-17(18)2)15-30-21-13-14-22(29)28(26-21)19-11-5-4-6-12-19/h4-14H,3,15-16H2,1-2H3
InChIKeyLKMQLOLRJKOIFD-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.02
Rot. Bonds8

About 6-[[4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methoxy]-2-phenylpyridazin-3-one

6-[[4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methoxy]-2-phenylpyridazin-3-one (PubChem CID 1489321) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 6-[[4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methoxy]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name6-[[4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methoxy]-2-phenylpyridazin-3-one
PubChem CID1489321
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name6-[[4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methoxy]-2-phenylpyridazin-3-one
SMILESCCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCc1ccccc1C
InChIInChI=1S/C23H23N5O2S/c1-3-27-20(24-25-23(27)31-16-18-10-8-7-9-17(18)2)15-30-21-13-14-22(29)28(26-21)19-11-5-4-6-12-19/h4-14H,3,15-16H2,1-2H3
InChIKeyLKMQLOLRJKOIFD-UHFFFAOYSA-N
XLogP4.02
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methoxy]-2-phenylpyridazin-3-one?
The IUPAC name of 6-[[4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methoxy]-2-phenylpyridazin-3-one (CID 1489321) is 6-[[4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methoxy]-2-phenylpyridazin-3-one.
What is the SMILES notation for 6-[[4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methoxy]-2-phenylpyridazin-3-one?
The canonical SMILES for 6-[[4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methoxy]-2-phenylpyridazin-3-one is CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCc1ccccc1C.
What is the InChIKey of 6-[[4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methoxy]-2-phenylpyridazin-3-one?
The InChIKey is LKMQLOLRJKOIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-3-27-20(24-25-23(27)31-16-18-10-8-7-9-17(18)2)15-30-21-13-14-22(29)28(26-21)19-11-5-4-6-12-19/h4-14H,3,15-16H2,1-2H3.
What are the key properties of 6-[[4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methoxy]-2-phenylpyridazin-3-one?
6-[[4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methoxy]-2-phenylpyridazin-3-one has a molecular weight of 433.54 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methoxy]-2-phenylpyridazin-3-one is sourced from PubChem (CID 1489321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).