ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]acetate

C8H13N5O3S — CID 3723049

IUPACethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnnn1C
InChIInChI=1S/C8H13N5O3S/c1-3-16-7(15)4-9-6(14)5-17-8-10-11-12-13(8)2/h3-5H2,1-2H3,(H,9,14)
InChIKeyHIFKLZRVRVAVHX-UHFFFAOYSA-N
MW259.29 g/mol
LogP-1.02
Rot. Bonds6

About ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]acetate

ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]acetate (PubChem CID 3723049) has the molecular formula C8H13N5O3S and a molecular weight of 259.29 g/mol. Its IUPAC name is ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]acetate
PubChem CID3723049
Molecular FormulaC8H13N5O3S
Molecular Weight259.29 g/mol
Exact Mass259.07
IUPAC Nameethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnnn1C
InChIInChI=1S/C8H13N5O3S/c1-3-16-7(15)4-9-6(14)5-17-8-10-11-12-13(8)2/h3-5H2,1-2H3,(H,9,14)
InChIKeyHIFKLZRVRVAVHX-UHFFFAOYSA-N
XLogP-1.02
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]acetate (CID 3723049) is ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nnnn1C.
What is the InChIKey of ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]acetate?
The InChIKey is HIFKLZRVRVAVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3S/c1-3-16-7(15)4-9-6(14)5-17-8-10-11-12-13(8)2/h3-5H2,1-2H3,(H,9,14).
What are the key properties of ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]acetate?
ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]acetate has a molecular weight of 259.29 g/mol, XLogP of -1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]acetate is sourced from PubChem (CID 3723049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).