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

C8H13N3O2S — CID 45133345

IUPACethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1n[nH]c(C)n1
InChIInChI=1S/C8H13N3O2S/c1-4-13-7(12)5(2)14-8-9-6(3)10-11-8/h5H,4H2,1-3H3,(H,9,10,11)
InChIKeyQMUMYLCXEZVHHX-UHFFFAOYSA-N
MW215.28 g/mol
LogP1.16
Rot. Bonds4

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

ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 45133345) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID45133345
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Nameethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1n[nH]c(C)n1
InChIInChI=1S/C8H13N3O2S/c1-4-13-7(12)5(2)14-8-9-6(3)10-11-8/h5H,4H2,1-3H3,(H,9,10,11)
InChIKeyQMUMYLCXEZVHHX-UHFFFAOYSA-N
XLogP1.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 45133345) is ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is CCOC(=O)C(C)Sc1n[nH]c(C)n1.
What is the InChIKey of ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is QMUMYLCXEZVHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-4-13-7(12)5(2)14-8-9-6(3)10-11-8/h5H,4H2,1-3H3,(H,9,10,11).
What are the key properties of ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 215.28 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 45133345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).