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

C13H19N5O2S — CID 56694902

IUPACethyl 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1n[nH]c(-c2cc(CC)nn2C)n1
InChIInChI=1S/C13H19N5O2S/c1-5-9-7-10(18(4)17-9)11-14-13(16-15-11)21-8(3)12(19)20-6-2/h7-8H,5-6H2,1-4H3,(H,14,15,16)
InChIKeyWROLATWEAOOHDA-UHFFFAOYSA-N
MW309.40 g/mol
LogP1.81
Rot. Bonds6

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

ethyl 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 56694902) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is ethyl 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID56694902
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Nameethyl 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1n[nH]c(-c2cc(CC)nn2C)n1
InChIInChI=1S/C13H19N5O2S/c1-5-9-7-10(18(4)17-9)11-14-13(16-15-11)21-8(3)12(19)20-6-2/h7-8H,5-6H2,1-4H3,(H,14,15,16)
InChIKeyWROLATWEAOOHDA-UHFFFAOYSA-N
XLogP1.81
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 56694902) is ethyl 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1n[nH]c(-c2cc(CC)nn2C)n1.
What is the InChIKey of ethyl 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is WROLATWEAOOHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-5-9-7-10(18(4)17-9)11-14-13(16-15-11)21-8(3)12(19)20-6-2/h7-8H,5-6H2,1-4H3,(H,14,15,16).
What are the key properties of ethyl 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate?
ethyl 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 309.40 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 56694902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).