2-[[5-[(5-chloroquinolin-8-yl)oxymethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C22H19ClN4O2S — CID 1292360

IUPAC2-[[5-[(5-chloroquinolin-8-yl)oxymethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCCn1c(COc2ccc(Cl)c3cccnc23)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C22H19ClN4O2S/c1-2-27-20(13-29-19-11-10-17(23)16-9-6-12-24-21(16)19)25-26-22(27)30-14-18(28)15-7-4-3-5-8-15/h3-12H,2,13-14H2,1H3
InChIKeyUHODQTOBYYJFEJ-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.05
Rot. Bonds8

About 2-[[5-[(5-chloroquinolin-8-yl)oxymethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[5-[(5-chloroquinolin-8-yl)oxymethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 1292360) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is 2-[[5-[(5-chloroquinolin-8-yl)oxymethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-[(5-chloroquinolin-8-yl)oxymethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID1292360
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC Name2-[[5-[(5-chloroquinolin-8-yl)oxymethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCCn1c(COc2ccc(Cl)c3cccnc23)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C22H19ClN4O2S/c1-2-27-20(13-29-19-11-10-17(23)16-9-6-12-24-21(16)19)25-26-22(27)30-14-18(28)15-7-4-3-5-8-15/h3-12H,2,13-14H2,1H3
InChIKeyUHODQTOBYYJFEJ-UHFFFAOYSA-N
XLogP5.05
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(5-chloroquinolin-8-yl)oxymethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3572444
2-[[4-ethyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864116
N-benzyl-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633123
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 3644984
2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17304984
2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2083146
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126367835
2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4533858
1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1306026
2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 19631947
N-(3-chloro-2-methylphenyl)-2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163355
2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide
CID 5124578

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(5-chloroquinolin-8-yl)oxymethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-[(5-chloroquinolin-8-yl)oxymethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 1292360) is 2-[[5-[(5-chloroquinolin-8-yl)oxymethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-[(5-chloroquinolin-8-yl)oxymethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-[(5-chloroquinolin-8-yl)oxymethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is CCn1c(COc2ccc(Cl)c3cccnc23)nnc1SCC(=O)c1ccccc1.
What is the InChIKey of 2-[[5-[(5-chloroquinolin-8-yl)oxymethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is UHODQTOBYYJFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c1-2-27-20(13-29-19-11-10-17(23)16-9-6-12-24-21(16)19)25-26-22(27)30-14-18(28)15-7-4-3-5-8-15/h3-12H,2,13-14H2,1H3.
What are the key properties of 2-[[5-[(5-chloroquinolin-8-yl)oxymethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-[(5-chloroquinolin-8-yl)oxymethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 438.94 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(5-chloroquinolin-8-yl)oxymethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1292360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).