ethyl 2-[5-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate

C13H22N4O4S — CID 9387694

IUPACethyl 2-[5-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(S[C@@H](C)C(=O)NCCOC)n1C
InChIInChI=1S/C13H22N4O4S/c1-5-21-11(18)8-10-15-16-13(17(10)3)22-9(2)12(19)14-6-7-20-4/h9H,5-8H2,1-4H3,(H,14,19)/t9-/m0/s1
InChIKeyHLQTVFSYRVFHLC-VIFPVBQESA-N
MW330.41 g/mol
LogP0.16
Rot. Bonds9

About ethyl 2-[5-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate

ethyl 2-[5-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate (PubChem CID 9387694) has the molecular formula C13H22N4O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl 2-[5-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
PubChem CID9387694
Molecular FormulaC13H22N4O4S
Molecular Weight330.41 g/mol
Exact Mass330.14
IUPAC Nameethyl 2-[5-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(S[C@@H](C)C(=O)NCCOC)n1C
InChIInChI=1S/C13H22N4O4S/c1-5-21-11(18)8-10-15-16-13(17(10)3)22-9(2)12(19)14-6-7-20-4/h9H,5-8H2,1-4H3,(H,14,19)/t9-/m0/s1
InChIKeyHLQTVFSYRVFHLC-VIFPVBQESA-N
XLogP0.16
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate (CID 9387694) is ethyl 2-[5-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(S[C@@H](C)C(=O)NCCOC)n1C.
What is the InChIKey of ethyl 2-[5-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is HLQTVFSYRVFHLC-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22N4O4S/c1-5-21-11(18)8-10-15-16-13(17(10)3)22-9(2)12(19)14-6-7-20-4/h9H,5-8H2,1-4H3,(H,14,19)/t9-/m0/s1.
What are the key properties of ethyl 2-[5-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 330.41 g/mol, XLogP of 0.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 9387694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).