ethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate

C15H19N3O3S — CID 94777033

IUPACethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1n[nH]c(=O)n1CCc1ccccc1
InChIInChI=1S/C15H19N3O3S/c1-3-21-13(19)11(2)22-15-17-16-14(20)18(15)10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,16,20)/t11-/m1/s1
InChIKeyFIDZGIRJZRFLMK-LLVKDONJSA-N
MW321.40 g/mol
LogP1.86
Rot. Bonds7

About ethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate

ethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 94777033) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID94777033
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Nameethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1n[nH]c(=O)n1CCc1ccccc1
InChIInChI=1S/C15H19N3O3S/c1-3-21-13(19)11(2)22-15-17-16-14(20)18(15)10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,16,20)/t11-/m1/s1
InChIKeyFIDZGIRJZRFLMK-LLVKDONJSA-N
XLogP1.86
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate with MolForge

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Related Compounds

(2R)-N-ethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8602371
(2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 41487246
4-(2-phenylethyl)-3-(1-phenylethylsulfanyl)-1H-1,2,4-triazol-5-one
CID 42885212
(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 41496433
(2R)-N-benzyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7455647
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40789470
(2R)-N-(cyclopropylcarbamoyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41487444
N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46825227
3-[1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]-4-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 55483899
(2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 26011317
N-ethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42988646
N-(2-methylpropyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24761669

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of ethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 94777033) is ethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate is CCOC(=O)[C@@H](C)Sc1n[nH]c(=O)n1CCc1ccccc1.
What is the InChIKey of ethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is FIDZGIRJZRFLMK-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-3-21-13(19)11(2)22-15-17-16-14(20)18(15)10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,16,20)/t11-/m1/s1.
What are the key properties of ethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate?
ethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 321.40 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 94777033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).