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

C9H14N4O3S — CID 3682359

IUPACethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nncn1C
InChIInChI=1S/C9H14N4O3S/c1-3-16-8(15)4-10-7(14)5-17-9-12-11-6-13(9)2/h6H,3-5H2,1-2H3,(H,10,14)
InChIKeyWHDJIYVMCMVFBU-UHFFFAOYSA-N
MW258.30 g/mol
LogP-0.41
Rot. Bonds6

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

ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate (PubChem CID 3682359) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
PubChem CID3682359
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Nameethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nncn1C
InChIInChI=1S/C9H14N4O3S/c1-3-16-8(15)4-10-7(14)5-17-9-12-11-6-13(9)2/h6H,3-5H2,1-2H3,(H,10,14)
InChIKeyWHDJIYVMCMVFBU-UHFFFAOYSA-N
XLogP-0.41
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[4-oxo-2-(4H-1,2,4-triazol-4-ylimino)-1,3-thiazolan-3-yl]acetate
CID 9619325
2-((4-methyl-4H-1,2,4-triazol-3-yl)thio)-1-morpholinoethanone
CID 3440519
2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 45792874
Ethyl 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetate
CID 1485017
ethyl 2-(2-(4H-1,2,4-triazol-3-ylthio)acetylamino)acetate
CID 43840600
Ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]acetate
CID 3723049
ethyl 2-[(2E)-4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetate
CID 5524819
N-(2-methoxyethyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352425
N-(2-methoxyethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9378478
N-(3-methoxypropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9378480
2-[[2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 9378524
N,N-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 9378529

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate (CID 3682359) is ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nncn1C.
What is the InChIKey of ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
The InChIKey is WHDJIYVMCMVFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-3-16-8(15)4-10-7(14)5-17-9-12-11-6-13(9)2/h6H,3-5H2,1-2H3,(H,10,14).
What are the key properties of ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate has a molecular weight of 258.30 g/mol, XLogP of -0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 3682359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).