ethyl 2-[5-(5-ethynyl-3-pyridinyl)tetrazol-2-yl]acetate

C12H11N5O2 — CID 58318565

IUPACethyl 2-[5-(5-ethynyl-3-pyridinyl)tetrazol-2-yl]acetate
SMILESC#Cc1cncc(-c2nnn(CC(=O)OCC)n2)c1
InChIInChI=1S/C12H11N5O2/c1-3-9-5-10(7-13-6-9)12-14-16-17(15-12)8-11(18)19-4-2/h1,5-7H,4,8H2,2H3
InChIKeyYNZHMKAGUYHHSR-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.28
Rot. Bonds4

About ethyl 2-[5-(5-ethynyl-3-pyridinyl)tetrazol-2-yl]acetate

ethyl 2-[5-(5-ethynyl-3-pyridinyl)tetrazol-2-yl]acetate (PubChem CID 58318565) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is ethyl 2-[5-(5-ethynyl-3-pyridinyl)tetrazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(5-ethynyl-3-pyridinyl)tetrazol-2-yl]acetate
PubChem CID58318565
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Nameethyl 2-[5-(5-ethynyl-3-pyridinyl)tetrazol-2-yl]acetate
SMILESC#Cc1cncc(-c2nnn(CC(=O)OCC)n2)c1
InChIInChI=1S/C12H11N5O2/c1-3-9-5-10(7-13-6-9)12-14-16-17(15-12)8-11(18)19-4-2/h1,5-7H,4,8H2,2H3
InChIKeyYNZHMKAGUYHHSR-UHFFFAOYSA-N
XLogP0.28
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(5-ethynyl-3-pyridinyl)tetrazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(5-ethynyl-3-pyridinyl)tetrazol-2-yl]acetate (CID 58318565) is ethyl 2-[5-(5-ethynyl-3-pyridinyl)tetrazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(5-ethynyl-3-pyridinyl)tetrazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(5-ethynyl-3-pyridinyl)tetrazol-2-yl]acetate is C#Cc1cncc(-c2nnn(CC(=O)OCC)n2)c1.
What is the InChIKey of ethyl 2-[5-(5-ethynyl-3-pyridinyl)tetrazol-2-yl]acetate?
The InChIKey is YNZHMKAGUYHHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c1-3-9-5-10(7-13-6-9)12-14-16-17(15-12)8-11(18)19-4-2/h1,5-7H,4,8H2,2H3.
What are the key properties of ethyl 2-[5-(5-ethynyl-3-pyridinyl)tetrazol-2-yl]acetate?
ethyl 2-[5-(5-ethynyl-3-pyridinyl)tetrazol-2-yl]acetate has a molecular weight of 257.25 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(5-ethynyl-3-pyridinyl)tetrazol-2-yl]acetate is sourced from PubChem (CID 58318565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).