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

C10H15N3O2S — CID 110190021

IUPACethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1n[nH]c(C2CC2)n1
InChIInChI=1S/C10H15N3O2S/c1-3-15-9(14)6(2)16-10-11-8(12-13-10)7-4-5-7/h6-7H,3-5H2,1-2H3,(H,11,12,13)
InChIKeySNEKMIWWKDBBGQ-UHFFFAOYSA-N
MW241.32 g/mol
LogP1.73
Rot. Bonds5

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

ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 110190021) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID110190021
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Nameethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1n[nH]c(C2CC2)n1
InChIInChI=1S/C10H15N3O2S/c1-3-15-9(14)6(2)16-10-11-8(12-13-10)7-4-5-7/h6-7H,3-5H2,1-2H3,(H,11,12,13)
InChIKeySNEKMIWWKDBBGQ-UHFFFAOYSA-N
XLogP1.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 110190021) is ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is CCOC(=O)C(C)Sc1n[nH]c(C2CC2)n1.
What is the InChIKey of ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is SNEKMIWWKDBBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c1-3-15-9(14)6(2)16-10-11-8(12-13-10)7-4-5-7/h6-7H,3-5H2,1-2H3,(H,11,12,13).
What are the key properties of ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 241.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 110190021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).