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

C16H14ClN3OS2 — CID 2040413

IUPAC1-(4-chlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cccs1
InChIInChI=1S/C16H14ClN3OS2/c1-2-20-15(14-4-3-9-22-14)18-19-16(20)23-10-13(21)11-5-7-12(17)8-6-11/h3-9H,2,10H2,1H3
InChIKeyQVYDVJLFIPBLEC-UHFFFAOYSA-N
MW363.90 g/mol
LogP4.65
Rot. Bonds6

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

1-(4-chlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2040413) has the molecular formula C16H14ClN3OS2 and a molecular weight of 363.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2040413
Molecular FormulaC16H14ClN3OS2
Molecular Weight363.90 g/mol
Exact Mass363.03
IUPAC Name1-(4-chlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cccs1
InChIInChI=1S/C16H14ClN3OS2/c1-2-20-15(14-4-3-9-22-14)18-19-16(20)23-10-13(21)11-5-7-12(17)8-6-11/h3-9H,2,10H2,1H3
InChIKeyQVYDVJLFIPBLEC-UHFFFAOYSA-N
XLogP4.65
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.90
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-Benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole
CID 11153733
1-(4-Fluorophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 666732
N-[2-(4-allyl-5-{[2-(4-chlorophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2233849
2-[(5-Benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2472504
2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-2-ylethanone
CID 4438402
2-(4-Methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 1071179
2-[[4-Ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]-1-(4-methylphenyl)ethanone
CID 1941859
N-[2-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2091546
3-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2094371
1-(5-Chlorothiophen-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2096424
2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 2138929
2-{[5-(3-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 2224053

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2040413) is 1-(4-chlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cccs1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is QVYDVJLFIPBLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS2/c1-2-20-15(14-4-3-9-22-14)18-19-16(20)23-10-13(21)11-5-7-12(17)8-6-11/h3-9H,2,10H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 363.90 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2040413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).