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

C14H17N3O3S — CID 2743635

IUPACethyl 2-[(5-ethoxy-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(OCC)n1-c1ccccc1
InChIInChI=1S/C14H17N3O3S/c1-3-19-12(18)10-21-14-16-15-13(20-4-2)17(14)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyJATFYIHBGNDOJM-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.32
Rot. Bonds7

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

ethyl 2-[(5-ethoxy-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 2743635) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is ethyl 2-[(5-ethoxy-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-ethoxy-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID2743635
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Nameethyl 2-[(5-ethoxy-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(OCC)n1-c1ccccc1
InChIInChI=1S/C14H17N3O3S/c1-3-19-12(18)10-21-14-16-15-13(20-4-2)17(14)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
InChIKeyJATFYIHBGNDOJM-UHFFFAOYSA-N
XLogP2.32
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-yl N,N-dimethylcarbamate
CID 2743362
[(5-anilino-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetic acid
CID 746318
[(1-phenyl-1H-tetrazol-5-yl)thio]acetic acid
CID 675082
3-[(1-Phenyl-5-tetrazolyl)thio]-2-oxolanone
CID 2948751
Acetic acid, [(1-phenyl-1H-tetrazol-5-yl)thio]-, methyl ester
CID 793874
Ethyl 2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 736914
2-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 990981
2-[(1-Phenyl-1H-tetrazol-5-yl)thio]propanoic acid
CID 2772552
Ethyl 2-[1-(2-fluorophenyl)-1,2,3,4-tetraazol-5-ylthio]acetate
CID 675545
Ethyl 2-(1-phenyltetrazol-5-yl)sulfonylacetate
CID 11392294
methyl [(1-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 2958688
ethyl 2-((7-phenyl-6,7-dihydro-5H-imidazo[2,1-c][1,2,4]triazol-3-yl)thio)propanoate
CID 18570017

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-ethoxy-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-ethoxy-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 2743635) is ethyl 2-[(5-ethoxy-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-ethoxy-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-ethoxy-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCOC(=O)CSc1nnc(OCC)n1-c1ccccc1.
What is the InChIKey of ethyl 2-[(5-ethoxy-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is JATFYIHBGNDOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-3-19-12(18)10-21-14-16-15-13(20-4-2)17(14)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3.
What are the key properties of ethyl 2-[(5-ethoxy-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
ethyl 2-[(5-ethoxy-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 307.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-ethoxy-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 2743635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).