ethyl 2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C15H21N3O2S2 — CID 19721670

IUPACethyl 2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2csc(C)c2CC)n1CC
InChIInChI=1S/C15H21N3O2S2/c1-5-11-10(4)21-8-12(11)14-16-17-15(18(14)6-2)22-9-13(19)20-7-3/h8H,5-7,9H2,1-4H3
InChIKeyMQUXZCVSOWPENM-UHFFFAOYSA-N
MW339.49 g/mol
LogP3.55
Rot. Bonds7

About ethyl 2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 19721670) has the molecular formula C15H21N3O2S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is ethyl 2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID19721670
Molecular FormulaC15H21N3O2S2
Molecular Weight339.49 g/mol
Exact Mass339.11
IUPAC Nameethyl 2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2csc(C)c2CC)n1CC
InChIInChI=1S/C15H21N3O2S2/c1-5-11-10(4)21-8-12(11)14-16-17-15(18(14)6-2)22-9-13(19)20-7-3/h8H,5-7,9H2,1-4H3
InChIKeyMQUXZCVSOWPENM-UHFFFAOYSA-N
XLogP3.55
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[5-(4,5-dimethylthiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19720965
2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19721890
methyl 4-ethyl-2-[[2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19721607
2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 17299882
4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19721588
2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 19721649
4-ethyl-3-(4-ethyl-5-methylthiophen-3-yl)-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17299871
ethyl 2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17307526
2-[[5-(1-benzothiophen-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19723537
ethyl 2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 8708304
methyl 2-[[2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19721602
2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 17381638

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 19721670) is ethyl 2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2csc(C)c2CC)n1CC.
What is the InChIKey of ethyl 2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is MQUXZCVSOWPENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S2/c1-5-11-10(4)21-8-12(11)14-16-17-15(18(14)6-2)22-9-13(19)20-7-3/h8H,5-7,9H2,1-4H3.
What are the key properties of ethyl 2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 339.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-ethyl-5-(4-ethyl-5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 19721670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).