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

C12H20N4O4S — CID 8580488

IUPACmethyl 4-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
SMILESCCCn1c(SCC(=O)NCCCC(=O)OC)n[nH]c1=O
InChIInChI=1S/C12H20N4O4S/c1-3-7-16-11(19)14-15-12(16)21-8-9(17)13-6-4-5-10(18)20-2/h3-8H2,1-2H3,(H,13,17)(H,14,19)
InChIKeyTUPHKVZPOFIJOV-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.14
Rot. Bonds9

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

methyl 4-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate (PubChem CID 8580488) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 4-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
PubChem CID8580488
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Namemethyl 4-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
SMILESCCCn1c(SCC(=O)NCCCC(=O)OC)n[nH]c1=O
InChIInChI=1S/C12H20N4O4S/c1-3-7-16-11(19)14-15-12(16)21-8-9(17)13-6-4-5-10(18)20-2/h3-8H2,1-2H3,(H,13,17)(H,14,19)
InChIKeyTUPHKVZPOFIJOV-UHFFFAOYSA-N
XLogP0.14
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate (CID 8580488) is methyl 4-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate is CCCn1c(SCC(=O)NCCCC(=O)OC)n[nH]c1=O.
What is the InChIKey of methyl 4-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
The InChIKey is TUPHKVZPOFIJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-3-7-16-11(19)14-15-12(16)21-8-9(17)13-6-4-5-10(18)20-2/h3-8H2,1-2H3,(H,13,17)(H,14,19).
What are the key properties of methyl 4-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
methyl 4-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate has a molecular weight of 316.38 g/mol, XLogP of 0.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate is sourced from PubChem (CID 8580488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).