ethyl 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate

C13H22N4O3S — CID 42123742

IUPACethyl 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nncn1C(C)C
InChIInChI=1S/C13H22N4O3S/c1-4-20-12(19)6-5-7-14-11(18)8-21-13-16-15-9-17(13)10(2)3/h9-10H,4-8H2,1-3H3,(H,14,18)
InChIKeyAIZZFKJVZKDWMX-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.41
Rot. Bonds9

About ethyl 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate

ethyl 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate (PubChem CID 42123742) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
PubChem CID42123742
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Nameethyl 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nncn1C(C)C
InChIInChI=1S/C13H22N4O3S/c1-4-20-12(19)6-5-7-14-11(18)8-21-13-16-15-9-17(13)10(2)3/h9-10H,4-8H2,1-3H3,(H,14,18)
InChIKeyAIZZFKJVZKDWMX-UHFFFAOYSA-N
XLogP1.41
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.41
H-Bond Donors ≤ 51
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-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate (CID 42123742) is ethyl 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CSc1nncn1C(C)C.
What is the InChIKey of ethyl 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
The InChIKey is AIZZFKJVZKDWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-4-20-12(19)6-5-7-14-11(18)8-21-13-16-15-9-17(13)10(2)3/h9-10H,4-8H2,1-3H3,(H,14,18).
What are the key properties of ethyl 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate?
ethyl 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate has a molecular weight of 314.41 g/mol, XLogP of 1.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate is sourced from PubChem (CID 42123742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).