2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone

C17H17N3O2S2 — CID 1373489

IUPAC2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
SMILESCCn1c(SCC(=O)c2cccs2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C17H17N3O2S2/c1-3-20-16(12-6-8-13(22-2)9-7-12)18-19-17(20)24-11-14(21)15-5-4-10-23-15/h4-10H,3,11H2,1-2H3
InChIKeyZUJZNXNWJCLSJG-UHFFFAOYSA-N
MW359.48 g/mol
LogP4.01
Rot. Bonds7

About 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone

2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone (PubChem CID 1373489) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
PubChem CID1373489
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
SMILESCCn1c(SCC(=O)c2cccs2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C17H17N3O2S2/c1-3-20-16(12-6-8-13(22-2)9-7-12)18-19-17(20)24-11-14(21)15-5-4-10-23-15/h4-10H,3,11H2,1-2H3
InChIKeyZUJZNXNWJCLSJG-UHFFFAOYSA-N
XLogP4.01
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone with MolForge

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Related Compounds

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 644745
2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1143151
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6498166
2-[[5-(3-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 3242703
1-(3,4-dihydroxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1402438
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 18085579
1-(2,4-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 38862602
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 997661
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 4211405
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 7813202
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 11907929
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2507533

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone (CID 1373489) is 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone is CCn1c(SCC(=O)c2cccs2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone?
The InChIKey is ZUJZNXNWJCLSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-3-20-16(12-6-8-13(22-2)9-7-12)18-19-17(20)24-11-14(21)15-5-4-10-23-15/h4-10H,3,11H2,1-2H3.
What are the key properties of 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone?
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone has a molecular weight of 359.48 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 1373489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).