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

C13H23N5O3S — CID 46306486

IUPACethyl 2-[[5-amino-4-[1-(diethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1C(C)C(=O)N(CC)CC
InChIInChI=1S/C13H23N5O3S/c1-5-17(6-2)11(20)9(4)18-12(14)15-16-13(18)22-8-10(19)21-7-3/h9H,5-8H2,1-4H3,(H2,14,15)
InChIKeyVSZVBYJSROQHQB-UHFFFAOYSA-N
MW329.43 g/mol
LogP0.94
Rot. Bonds8

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

ethyl 2-[[5-amino-4-[1-(diethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 46306486) has the molecular formula C13H23N5O3S and a molecular weight of 329.43 g/mol. Its IUPAC name is ethyl 2-[[5-amino-4-[1-(diethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-amino-4-[1-(diethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID46306486
Molecular FormulaC13H23N5O3S
Molecular Weight329.43 g/mol
Exact Mass329.15
IUPAC Nameethyl 2-[[5-amino-4-[1-(diethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(N)n1C(C)C(=O)N(CC)CC
InChIInChI=1S/C13H23N5O3S/c1-5-17(6-2)11(20)9(4)18-12(14)15-16-13(18)22-8-10(19)21-7-3/h9H,5-8H2,1-4H3,(H2,14,15)
InChIKeyVSZVBYJSROQHQB-UHFFFAOYSA-N
XLogP0.94
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-amino-4-[1-(diethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-amino-4-[1-(diethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 46306486) is ethyl 2-[[5-amino-4-[1-(diethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-amino-4-[1-(diethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-amino-4-[1-(diethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(N)n1C(C)C(=O)N(CC)CC.
What is the InChIKey of ethyl 2-[[5-amino-4-[1-(diethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is VSZVBYJSROQHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3S/c1-5-17(6-2)11(20)9(4)18-12(14)15-16-13(18)22-8-10(19)21-7-3/h9H,5-8H2,1-4H3,(H2,14,15).
What are the key properties of ethyl 2-[[5-amino-4-[1-(diethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-amino-4-[1-(diethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 329.43 g/mol, XLogP of 0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-amino-4-[1-(diethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 46306486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).