1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H20ClN3OS — CID 1306026

IUPAC1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(CCc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3OS/c1-2-24-19(13-8-15-6-4-3-5-7-15)22-23-20(24)26-14-18(25)16-9-11-17(21)12-10-16/h3-7,9-12H,2,8,13-14H2,1H3
InChIKeyBBMPYAFXCAMBRB-UHFFFAOYSA-N
MW385.92 g/mol
LogP4.71
Rot. Bonds8

About 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1306026) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1306026
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(CCc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3OS/c1-2-24-19(13-8-15-6-4-3-5-7-15)22-23-20(24)26-14-18(25)16-9-11-17(21)12-10-16/h3-7,9-12H,2,8,13-14H2,1H3
InChIKeyBBMPYAFXCAMBRB-UHFFFAOYSA-N
XLogP4.71
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

N-(5-chloro-2-pyridinyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303035
2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 838605
3-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 8963340
N-[[4-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]methyl]acetamide
CID 9458393
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 3644984
1-(4-chlorophenyl)-2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43811982
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 112785567
2-[[4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2083146
2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1021615
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-phenylethyl)-1,2,4-triazole
CID 17303011
1-(4-fluorophenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4058999
2-(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)-N-phenylacetamide
CID 5124578

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1306026) is 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(CCc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is BBMPYAFXCAMBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c1-2-24-19(13-8-15-6-4-3-5-7-15)22-23-20(24)26-14-18(25)16-9-11-17(21)12-10-16/h3-7,9-12H,2,8,13-14H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 385.92 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1306026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).