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

C9H13N3O3S — CID 9346230

IUPACethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C9H13N3O3S/c1-2-15-7(13)5-16-9-11-10-8(14)12(9)6-3-4-6/h6H,2-5H2,1H3,(H,10,14)
InChIKeyZPYCQXRCSLPAQA-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.56
Rot. Bonds5

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

ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 9346230) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID9346230
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Nameethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C9H13N3O3S/c1-2-15-7(13)5-16-9-11-10-8(14)12(9)6-3-4-6/h6H,2-5H2,1H3,(H,10,14)
InChIKeyZPYCQXRCSLPAQA-UHFFFAOYSA-N
XLogP0.56
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 9346230) is ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is CCOC(=O)CSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is ZPYCQXRCSLPAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-2-15-7(13)5-16-9-11-10-8(14)12(9)6-3-4-6/h6H,2-5H2,1H3,(H,10,14).
What are the key properties of ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 243.29 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 9346230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).