2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone

C21H23N3OS — CID 7625684

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(C(C)C)cc2)nnc1-c1ccccc1
InChIInChI=1S/C21H23N3OS/c1-4-24-20(18-8-6-5-7-9-18)22-23-21(24)26-14-19(25)17-12-10-16(11-13-17)15(2)3/h5-13,15H,4,14H2,1-3H3
InChIKeyXATXZUXFDYZARO-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.06
Rot. Bonds7

About 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone (PubChem CID 7625684) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
PubChem CID7625684
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
SMILESCCn1c(SCC(=O)c2ccc(C(C)C)cc2)nnc1-c1ccccc1
InChIInChI=1S/C21H23N3OS/c1-4-24-20(18-8-6-5-7-9-18)22-23-21(24)26-14-19(25)17-12-10-16(11-13-17)15(2)3/h5-13,15H,4,14H2,1-3H3
InChIKeyXATXZUXFDYZARO-UHFFFAOYSA-N
XLogP5.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-ethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2618324
1-(3,4-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24524099
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 1414416
1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3917147
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 2985195
N'-acetyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7625313
N,N-diethyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071679
2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3572444
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 17448128
2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1143151
(2S)-1-(4-chlorophenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7239856
2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1123922

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone (CID 7625684) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone is CCn1c(SCC(=O)c2ccc(C(C)C)cc2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone?
The InChIKey is XATXZUXFDYZARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-4-24-20(18-8-6-5-7-9-18)22-23-21(24)26-14-19(25)17-12-10-16(11-13-17)15(2)3/h5-13,15H,4,14H2,1-3H3.
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone has a molecular weight of 365.50 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 7625684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).