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

C16H15N3O2S2 — CID 746366

IUPACethyl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C16H15N3O2S2/c1-2-21-14(20)11-23-16-18-17-15(13-9-6-10-22-13)19(16)12-7-4-3-5-8-12/h3-10H,2,11H2,1H3
InChIKeyLMBHRBWBBNYJBL-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.65
Rot. Bonds6

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

ethyl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 746366) has the molecular formula C16H15N3O2S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is ethyl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID746366
Molecular FormulaC16H15N3O2S2
Molecular Weight345.45 g/mol
Exact Mass345.06
IUPAC Nameethyl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C16H15N3O2S2/c1-2-21-14(20)11-23-16-18-17-15(13-9-6-10-22-13)19(16)12-7-4-3-5-8-12/h3-10H,2,11H2,1H3
InChIKeyLMBHRBWBBNYJBL-UHFFFAOYSA-N
XLogP3.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 2430859
N-(4-acetamidophenyl)-2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7295379
3-Methylthio-4-phenyl-5-(2-thienyl)-1,2,4-triazole
CID 829881
propan-2-yl {[4-(4-methylphenyl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
CID 667163
3-(Difluoromethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 829880
3-{[4-(2,3-dimethylphenyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}propanoic acid
CID 1258045
{[4-(4-chlorophenyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
CID 1528922
4-({[4-phenyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)morpholine
CID 2203370
3-(Oxan-2-ylmethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3000170
Ethyl 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate
CID 5310124
N-(2-fluorophenyl)-2-{[4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 938229
ethyl ({4-allyl-5-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetate
CID 1039284

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 746366) is ethyl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1.
What is the InChIKey of ethyl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is LMBHRBWBBNYJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S2/c1-2-21-14(20)11-23-16-18-17-15(13-9-6-10-22-13)19(16)12-7-4-3-5-8-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
ethyl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 345.45 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 746366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).