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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Related Compounds

ethyl 2-[5-(2-aminopyrimidin-5-yl)tetrazol-2-yl]acetate
CID 58042951
ethyl 2-[5-[3-(bromomethyl)phenyl]tetrazol-2-yl]acetate
CID 139661345
ethyl 2-[2-(2-ethoxy-2-oxoethyl)tetrazol-5-yl]acetate
CID 575165
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 24649043
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
CID 8678146
ethyl N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]carbamate
CID 7713038
ethyl 3-[5-(4-formylphenyl)tetrazol-2-yl]propanoate
CID 23559158
[2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
CID 8678145
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825589
ethyl N-[2-[5-(4-bromophenyl)tetrazol-2-yl]acetyl]carbamate
CID 7490370
ethyl 4-[[2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetyl]amino]butanoate
CID 60599335
2-[5-(5-bromo-3-pyridinyl)tetrazol-2-yl]-N-(cyclopropylmethyl)acetamide
CID 154764772

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).