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

C10H15N3O3S — CID 55023680

IUPACethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C10H15N3O3S/c1-2-16-8(14)5-6-17-10-12-11-9(15)13(10)7-3-4-7/h7H,2-6H2,1H3,(H,11,15)
InChIKeyWNHIVLMCFZDYIV-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.95
Rot. Bonds6

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

ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 55023680) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID55023680
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Nameethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C10H15N3O3S/c1-2-16-8(14)5-6-17-10-12-11-9(15)13(10)7-3-4-7/h7H,2-6H2,1H3,(H,11,15)
InChIKeyWNHIVLMCFZDYIV-UHFFFAOYSA-N
XLogP0.95
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 55023680) is ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is CCOC(=O)CCSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is WNHIVLMCFZDYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-2-16-8(14)5-6-17-10-12-11-9(15)13(10)7-3-4-7/h7H,2-6H2,1H3,(H,11,15).
What are the key properties of ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 257.31 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 55023680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).