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

C10H14N4O4S — CID 40748983

IUPACmethyl 2-[[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C10H14N4O4S/c1-18-8(16)4-11-7(15)5-19-10-13-12-9(17)14(10)6-2-3-6/h6H,2-5H2,1H3,(H,11,15)(H,12,17)
InChIKeyXAOHLXMLIJUBIJ-UHFFFAOYSA-N
MW286.31 g/mol
LogP-0.71
Rot. Bonds6

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

methyl 2-[[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate (PubChem CID 40748983) has the molecular formula C10H14N4O4S and a molecular weight of 286.31 g/mol. Its IUPAC name is methyl 2-[[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
PubChem CID40748983
Molecular FormulaC10H14N4O4S
Molecular Weight286.31 g/mol
Exact Mass286.07
IUPAC Namemethyl 2-[[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CSc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C10H14N4O4S/c1-18-8(16)4-11-7(15)5-19-10-13-12-9(17)14(10)6-2-3-6/h6H,2-5H2,1H3,(H,11,15)(H,12,17)
InChIKeyXAOHLXMLIJUBIJ-UHFFFAOYSA-N
XLogP-0.71
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate (CID 40748983) is methyl 2-[[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate is COC(=O)CNC(=O)CSc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of methyl 2-[[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The InChIKey is XAOHLXMLIJUBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4S/c1-18-8(16)4-11-7(15)5-19-10-13-12-9(17)14(10)6-2-3-6/h6H,2-5H2,1H3,(H,11,15)(H,12,17).
What are the key properties of methyl 2-[[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
methyl 2-[[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate has a molecular weight of 286.31 g/mol, XLogP of -0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 40748983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).