2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

C15H16Cl2N4O2S — CID 660653

IUPAC2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2N4O2S/c1-20-14(11-3-2-10(16)8-12(11)17)18-19-15(20)24-9-13(22)21-4-6-23-7-5-21/h2-3,8H,4-7,9H2,1H3
InChIKeyJGTFKFWQEYNBER-UHFFFAOYSA-N
MW387.29 g/mol
LogP2.74
Rot. Bonds4

About 2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 660653) has the molecular formula C15H16Cl2N4O2S and a molecular weight of 387.29 g/mol. Its IUPAC name is 2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID660653
Molecular FormulaC15H16Cl2N4O2S
Molecular Weight387.29 g/mol
Exact Mass386.04
IUPAC Name2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2N4O2S/c1-20-14(11-3-2-10(16)8-12(11)17)18-19-15(20)24-9-13(22)21-4-6-23-7-5-21/h2-3,8H,4-7,9H2,1H3
InChIKeyJGTFKFWQEYNBER-UHFFFAOYSA-N
XLogP2.74
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone with MolForge

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Related Compounds

(3-(4-chlorophenyl)-5-(methylthio)-1H-1,2,4-triazol-1-yl)(morpholino)methanone
CID 11244670
2-[[5-(2,4-Dichlorophenyl)-4-(phenylmethyl)-4H-1,2,4-triazol-3-yl]thio]acetic acid
CID 991298
2-[(4-Methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 844176
2-[[5-(4-Chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 2997827
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4826893
(3-(4-chlorophenyl)-5-(hexylthio)-1H-1,2,4-triazol-1-yl)(morpholino)methanone
CID 11235216
[3-(4-Chloro-phenyl)-5-hexylsulfanyl-[1,2,4]triazol-1-yl]-piperidin-1-yl-methanone
CID 11304331
(3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylthio)-1H-1,2,4-triazol-1-yl)(morpholino)methanone
CID 11350292
(3-(4-chlorophenyl)-5-(methylthio)-1H-1,2,4-triazol-1-yl)(piperidin-1-yl)methanone
CID 11359651
3-(2-Chlorophenyl)-1-(2-ethoxyethyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole
CID 168283959
2-((5-(2,4-dichlorophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 794139
2-(4-Benzyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 653264

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 660653) is 2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is Cn1c(SCC(=O)N2CCOCC2)nnc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is JGTFKFWQEYNBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4O2S/c1-20-14(11-3-2-10(16)8-12(11)17)18-19-15(20)24-9-13(22)21-4-6-23-7-5-21/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 387.29 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 660653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).