1-(2,4-dimethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C22H24N4O2S — CID 27627923

IUPAC1-(2,4-dimethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc(N3CCOCC3)n2-c2ccccc2)c(C)c1
InChIInChI=1S/C22H24N4O2S/c1-16-8-9-19(17(2)14-16)20(27)15-29-22-24-23-21(25-10-12-28-13-11-25)26(22)18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3
InChIKeyBJKREBMFQVJEAS-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.70
Rot. Bonds6

About 1-(2,4-dimethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(2,4-dimethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 27627923) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID27627923
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name1-(2,4-dimethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc(N3CCOCC3)n2-c2ccccc2)c(C)c1
InChIInChI=1S/C22H24N4O2S/c1-16-8-9-19(17(2)14-16)20(27)15-29-22-24-23-21(25-10-12-28-13-11-25)26(22)18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3
InChIKeyBJKREBMFQVJEAS-UHFFFAOYSA-N
XLogP3.70
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2,4-dimethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 16585896
1-(3,4-dichlorophenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60598365
1-(4-bromophenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 35279850
1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618869
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46608924
N-methyl-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659878
ethyl 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40659833
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55402629
N,N-diethyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18202769
N-(2,6-diethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27626764
1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17431303
2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 46826118

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 27627923) is 1-(2,4-dimethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1ccc(C(=O)CSc2nnc(N3CCOCC3)n2-c2ccccc2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is BJKREBMFQVJEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-16-8-9-19(17(2)14-16)20(27)15-29-22-24-23-21(25-10-12-28-13-11-25)26(22)18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,4-dimethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 408.53 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 27627923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).