ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate

C12H13N3O2S — CID 720627

IUPACethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
SMILESCCOC(=O)[C@@H](Sc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C12H13N3O2S/c1-2-17-11(16)10(9-6-4-3-5-7-9)18-12-13-8-14-15-12/h3-8,10H,2H2,1H3,(H,13,14,15)/t10-/m0/s1
InChIKeyUHHZCHZIWBVAHD-JTQLQIEISA-N
MW263.32 g/mol
LogP2.20
Rot. Bonds5

About ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate

ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate (PubChem CID 720627) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
PubChem CID720627
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Nameethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
SMILESCCOC(=O)[C@@H](Sc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C12H13N3O2S/c1-2-17-11(16)10(9-6-4-3-5-7-9)18-12-13-8-14-15-12/h3-8,10H,2H2,1H3,(H,13,14,15)/t10-/m0/s1
InChIKeyUHHZCHZIWBVAHD-JTQLQIEISA-N
XLogP2.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-methoxyphenyl)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 41023427
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889
ethyl 2-phenyl-2-pyridin-4-ylsulfanylacetate
CID 103822924
(2S)-N-cyclohexyl-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 51982672
2-phenyl-N-(4-sulfamoylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 25251917
ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 799674
ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate
CID 103599961
ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-2-phenylacetate
CID 135505106
(2S)-2-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 95598663
ethyl 2-[(3-amino-4-pyridinyl)sulfanyl]-2-phenylacetate
CID 106676883
ethyl (2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-phenylacetate
CID 129370374
3-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanimidamide
CID 62779768

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
The IUPAC name of ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate (CID 720627) is ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate.
What is the SMILES notation for ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
The canonical SMILES for ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate is CCOC(=O)[C@@H](Sc1ncn[nH]1)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
The InChIKey is UHHZCHZIWBVAHD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-17-11(16)10(9-6-4-3-5-7-9)18-12-13-8-14-15-12/h3-8,10H,2H2,1H3,(H,13,14,15)/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate?
ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate has a molecular weight of 263.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate is sourced from PubChem (CID 720627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).