ethyl 2-[[5-(butylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

C11H19N5O3S — CID 3465675

IUPACethyl 2-[[5-(butylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCCCNC(=O)Nc1nc(SCC(=O)OCC)n[nH]1
InChIInChI=1S/C11H19N5O3S/c1-3-5-6-12-10(18)13-9-14-11(16-15-9)20-7-8(17)19-4-2/h3-7H2,1-2H3,(H3,12,13,14,15,16,18)
InChIKeyWJDKFTDIERZNPJ-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.38
Rot. Bonds8

About ethyl 2-[[5-(butylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-(butylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3465675) has the molecular formula C11H19N5O3S and a molecular weight of 301.37 g/mol. Its IUPAC name is ethyl 2-[[5-(butylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(butylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID3465675
Molecular FormulaC11H19N5O3S
Molecular Weight301.37 g/mol
Exact Mass301.12
IUPAC Nameethyl 2-[[5-(butylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCCCNC(=O)Nc1nc(SCC(=O)OCC)n[nH]1
InChIInChI=1S/C11H19N5O3S/c1-3-5-6-12-10(18)13-9-14-11(16-15-9)20-7-8(17)19-4-2/h3-7H2,1-2H3,(H3,12,13,14,15,16,18)
InChIKeyWJDKFTDIERZNPJ-UHFFFAOYSA-N
XLogP1.38
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[[5-(butylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(butylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3465675) is ethyl 2-[[5-(butylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(butylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(butylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is CCCCNC(=O)Nc1nc(SCC(=O)OCC)n[nH]1.
What is the InChIKey of ethyl 2-[[5-(butylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is WJDKFTDIERZNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3S/c1-3-5-6-12-10(18)13-9-14-11(16-15-9)20-7-8(17)19-4-2/h3-7H2,1-2H3,(H3,12,13,14,15,16,18).
What are the key properties of ethyl 2-[[5-(butylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-(butylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 301.37 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(butylcarbamoylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3465675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).