2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C19H19N3O2S — CID 2194556

IUPAC2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCOCCn1c(SCC(=O)c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C19H19N3O2S/c1-24-13-12-22-18(16-10-6-3-7-11-16)20-21-19(22)25-14-17(23)15-8-4-2-5-9-15/h2-11H,12-14H2,1H3
InChIKeyXZDFPJYTXLCNQP-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.57
Rot. Bonds8

About 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 2194556) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID2194556
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCOCCn1c(SCC(=O)c2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C19H19N3O2S/c1-24-13-12-22-18(16-10-6-3-7-11-16)20-21-19(22)25-14-17(23)15-8-4-2-5-9-15/h2-11H,12-14H2,1H3
InChIKeyXZDFPJYTXLCNQP-UHFFFAOYSA-N
XLogP3.57
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone with MolForge

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Related Compounds

CID 121304426
CID 121304426
1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 570287
1-[4-[4-Methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]ethanone
CID 127041026
1-(4-Fluoro-phenyl)-2-[5-isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 647840
[4-(2-Methoxy-ethyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid isopropyl ester
CID 648206
2-{[4-allyl-5-(methoxymethyl)-4H-1,2,4-triazol-3-yl]thio}-1-(4-fluorophenyl)ethanone
CID 1301041
4-[[4-(Oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 2997866
2-{[5-(2-bromophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-fluorophenyl)ethanone
CID 9422146
2-[(4-benzyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 864871
1-(4-Fluorophenyl)-2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]ethanone
CID 755370
Cambridge id 6990614
CID 2429203
2-[[5-(2-Fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 3882583

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 2194556) is 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is COCCn1c(SCC(=O)c2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is XZDFPJYTXLCNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-24-13-12-22-18(16-10-6-3-7-11-16)20-21-19(22)25-14-17(23)15-8-4-2-5-9-15/h2-11H,12-14H2,1H3.
What are the key properties of 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 353.45 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 2194556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).