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

C14H12ClN3OS3 — CID 2096424

IUPAC1-(5-chlorothiophen-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1cccs1
InChIInChI=1S/C14H12ClN3OS3/c1-2-18-13(11-4-3-7-20-11)16-17-14(18)21-8-9(19)10-5-6-12(15)22-10/h3-7H,2,8H2,1H3
InChIKeyXDLWAKCWFJXVPU-UHFFFAOYSA-N
MW369.92 g/mol
LogP4.72
Rot. Bonds6

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

1-(5-chlorothiophen-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2096424) has the molecular formula C14H12ClN3OS3 and a molecular weight of 369.92 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2096424
Molecular FormulaC14H12ClN3OS3
Molecular Weight369.92 g/mol
Exact Mass368.98
IUPAC Name1-(5-chlorothiophen-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1cccs1
InChIInChI=1S/C14H12ClN3OS3/c1-2-18-13(11-4-3-7-20-11)16-17-14(18)21-8-9(19)10-5-6-12(15)22-10/h3-7H,2,8H2,1H3
InChIKeyXDLWAKCWFJXVPU-UHFFFAOYSA-N
XLogP4.72
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.92
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-(4-chlorophenyl)-2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 2040413
2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2586512
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-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3304105
Cambridge id 7027616
CID 2623327
2-[[4-[1-(2-Bicyclo[2.2.1]heptanyl)ethyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
CID 3984712
2-[(4-Cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 8879002
1-(5-Chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2396110
1-(5-Chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2473433
1-(5-Chlorothiophen-2-yl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7876741
1-(5-Chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8339079
1-(5-Chlorothiophen-2-yl)-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18279377

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2096424) is 1-(5-chlorothiophen-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1cccs1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is XDLWAKCWFJXVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS3/c1-2-18-13(11-4-3-7-20-11)16-17-14(18)21-8-9(19)10-5-6-12(15)22-10/h3-7H,2,8H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(5-chlorothiophen-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 369.92 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2096424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).