ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate

C13H16N4O2S — CID 106676893

IUPACethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate
SMILESCCOC(=O)C(Sc1nnc(N)n1C)c1ccccc1
InChIInChI=1S/C13H16N4O2S/c1-3-19-11(18)10(9-7-5-4-6-8-9)20-13-16-15-12(14)17(13)2/h4-8,10H,3H2,1-2H3,(H2,14,15)
InChIKeyIFUMAEWJRPIYGC-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.79
Rot. Bonds5

About ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate

ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate (PubChem CID 106676893) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate
PubChem CID106676893
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Nameethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate
SMILESCCOC(=O)C(Sc1nnc(N)n1C)c1ccccc1
InChIInChI=1S/C13H16N4O2S/c1-3-19-11(18)10(9-7-5-4-6-8-9)20-13-16-15-12(14)17(13)2/h4-8,10H,3H2,1-2H3,(H2,14,15)
InChIKeyIFUMAEWJRPIYGC-UHFFFAOYSA-N
XLogP1.79
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenylacetate
CID 13457848
ethyl (2S)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetate
CID 7474075
ethyl 2-phenyl-2-pyridin-4-ylsulfanylacetate
CID 103822924
ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate
CID 103599961
ethyl 2-[(3-amino-4-pyridinyl)sulfanyl]-2-phenylacetate
CID 106676883
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
ethyl (2S)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetate
CID 9360454
ethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate
CID 106676911
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 41438042
ethyl 2-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 4215757
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18134923

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate?
The IUPAC name of ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate (CID 106676893) is ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate is CCOC(=O)C(Sc1nnc(N)n1C)c1ccccc1.
What is the InChIKey of ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate?
The InChIKey is IFUMAEWJRPIYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-3-19-11(18)10(9-7-5-4-6-8-9)20-13-16-15-12(14)17(13)2/h4-8,10H,3H2,1-2H3,(H2,14,15).
What are the key properties of ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate?
ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate has a molecular weight of 292.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate is sourced from PubChem (CID 106676893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).