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

C10H16N4O4S — CID 8627005

IUPACmethyl 2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
SMILESCCCn1c(SCC(=O)NCC(=O)OC)n[nH]c1=O
InChIInChI=1S/C10H16N4O4S/c1-3-4-14-9(17)12-13-10(14)19-6-7(15)11-5-8(16)18-2/h3-6H2,1-2H3,(H,11,15)(H,12,17)
InChIKeySBBIIZHXBBZOHH-UHFFFAOYSA-N
MW288.33 g/mol
LogP-0.64
Rot. Bonds7

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

methyl 2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate (PubChem CID 8627005) has the molecular formula C10H16N4O4S and a molecular weight of 288.33 g/mol. Its IUPAC name is methyl 2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
PubChem CID8627005
Molecular FormulaC10H16N4O4S
Molecular Weight288.33 g/mol
Exact Mass288.09
IUPAC Namemethyl 2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
SMILESCCCn1c(SCC(=O)NCC(=O)OC)n[nH]c1=O
InChIInChI=1S/C10H16N4O4S/c1-3-4-14-9(17)12-13-10(14)19-6-7(15)11-5-8(16)18-2/h3-6H2,1-2H3,(H,11,15)(H,12,17)
InChIKeySBBIIZHXBBZOHH-UHFFFAOYSA-N
XLogP-0.64
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate (CID 8627005) is methyl 2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate is CCCn1c(SCC(=O)NCC(=O)OC)n[nH]c1=O.
What is the InChIKey of methyl 2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The InChIKey is SBBIIZHXBBZOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4S/c1-3-4-14-9(17)12-13-10(14)19-6-7(15)11-5-8(16)18-2/h3-6H2,1-2H3,(H,11,15)(H,12,17).
What are the key properties of methyl 2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
methyl 2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate has a molecular weight of 288.33 g/mol, XLogP of -0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 8627005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).