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

C8H11N3O3S — CID 9346274

IUPACmethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C8H11N3O3S/c1-14-6(12)4-15-8-10-9-7(13)11(8)5-2-3-5/h5H,2-4H2,1H3,(H,9,13)
InChIKeyBVBMCDXNLBHVGY-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.17
Rot. Bonds4

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

methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 9346274) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID9346274
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Namemethyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C8H11N3O3S/c1-14-6(12)4-15-8-10-9-7(13)11(8)5-2-3-5/h5H,2-4H2,1H3,(H,9,13)
InChIKeyBVBMCDXNLBHVGY-UHFFFAOYSA-N
XLogP0.17
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 9346274) is methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is COC(=O)CSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is BVBMCDXNLBHVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-14-6(12)4-15-8-10-9-7(13)11(8)5-2-3-5/h5H,2-4H2,1H3,(H,9,13).
What are the key properties of methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 229.26 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 9346274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).