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

C14H24N4O4S — CID 18275737

IUPACethyl 4-[[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
SMILESCCCCn1c(SCC(=O)NCCCC(=O)OCC)n[nH]c1=O
InChIInChI=1S/C14H24N4O4S/c1-3-5-9-18-13(21)16-17-14(18)23-10-11(19)15-8-6-7-12(20)22-4-2/h3-10H2,1-2H3,(H,15,19)(H,16,21)
InChIKeyJASPWAABPIGBGY-UHFFFAOYSA-N
MW344.44 g/mol
LogP0.92
Rot. Bonds11

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

ethyl 4-[[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate (PubChem CID 18275737) has the molecular formula C14H24N4O4S and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
PubChem CID18275737
Molecular FormulaC14H24N4O4S
Molecular Weight344.44 g/mol
Exact Mass344.15
IUPAC Nameethyl 4-[[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
SMILESCCCCn1c(SCC(=O)NCCCC(=O)OCC)n[nH]c1=O
InChIInChI=1S/C14H24N4O4S/c1-3-5-9-18-13(21)16-17-14(18)23-10-11(19)15-8-6-7-12(20)22-4-2/h3-10H2,1-2H3,(H,15,19)(H,16,21)
InChIKeyJASPWAABPIGBGY-UHFFFAOYSA-N
XLogP0.92
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 50.92
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 ethyl 4-[[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate (CID 18275737) is ethyl 4-[[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate is CCCCn1c(SCC(=O)NCCCC(=O)OCC)n[nH]c1=O.
What is the InChIKey of ethyl 4-[[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
The InChIKey is JASPWAABPIGBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O4S/c1-3-5-9-18-13(21)16-17-14(18)23-10-11(19)15-8-6-7-12(20)22-4-2/h3-10H2,1-2H3,(H,15,19)(H,16,21).
What are the key properties of ethyl 4-[[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
ethyl 4-[[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate has a molecular weight of 344.44 g/mol, XLogP of 0.92, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate is sourced from PubChem (CID 18275737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).