ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate

C13H22N4O3S — CID 5158001

IUPACethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnc(C(C)C)n1CC
InChIInChI=1S/C13H22N4O3S/c1-5-17-12(9(3)4)15-16-13(17)21-8-10(18)14-7-11(19)20-6-2/h9H,5-8H2,1-4H3,(H,14,18)
InChIKeyNEIMECKGYVARNR-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.19
Rot. Bonds8

About ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate

ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate (PubChem CID 5158001) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
PubChem CID5158001
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Nameethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnc(C(C)C)n1CC
InChIInChI=1S/C13H22N4O3S/c1-5-17-12(9(3)4)15-16-13(17)21-8-10(18)14-7-11(19)20-6-2/h9H,5-8H2,1-4H3,(H,14,18)
InChIKeyNEIMECKGYVARNR-UHFFFAOYSA-N
XLogP1.19
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate (CID 5158001) is ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nnc(C(C)C)n1CC.
What is the InChIKey of ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The InChIKey is NEIMECKGYVARNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-5-17-12(9(3)4)15-16-13(17)21-8-10(18)14-7-11(19)20-6-2/h9H,5-8H2,1-4H3,(H,14,18).
What are the key properties of ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate has a molecular weight of 314.41 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 5158001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).