ethyl 2-(2-prop-2-ynyltetrazol-5-yl)acetate

C8H10N4O2 — CID 126666254

IUPACethyl 2-(2-prop-2-ynyltetrazol-5-yl)acetate
SMILESC#CCn1nnc(CC(=O)OCC)n1
InChIInChI=1S/C8H10N4O2/c1-3-5-12-10-7(9-11-12)6-8(13)14-4-2/h1H,4-6H2,2H3
InChIKeyDTPBZCWDAYDISR-UHFFFAOYSA-N
MW194.19 g/mol
LogP-0.59
Rot. Bonds4

About ethyl 2-(2-prop-2-ynyltetrazol-5-yl)acetate

ethyl 2-(2-prop-2-ynyltetrazol-5-yl)acetate (PubChem CID 126666254) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is ethyl 2-(2-prop-2-ynyltetrazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-prop-2-ynyltetrazol-5-yl)acetate
PubChem CID126666254
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC Nameethyl 2-(2-prop-2-ynyltetrazol-5-yl)acetate
SMILESC#CCn1nnc(CC(=O)OCC)n1
InChIInChI=1S/C8H10N4O2/c1-3-5-12-10-7(9-11-12)6-8(13)14-4-2/h1H,4-6H2,2H3
InChIKeyDTPBZCWDAYDISR-UHFFFAOYSA-N
XLogP-0.59
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-prop-2-ynyltetrazol-5-yl)acetate?
The IUPAC name of ethyl 2-(2-prop-2-ynyltetrazol-5-yl)acetate (CID 126666254) is ethyl 2-(2-prop-2-ynyltetrazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-(2-prop-2-ynyltetrazol-5-yl)acetate?
The canonical SMILES for ethyl 2-(2-prop-2-ynyltetrazol-5-yl)acetate is C#CCn1nnc(CC(=O)OCC)n1.
What is the InChIKey of ethyl 2-(2-prop-2-ynyltetrazol-5-yl)acetate?
The InChIKey is DTPBZCWDAYDISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2/c1-3-5-12-10-7(9-11-12)6-8(13)14-4-2/h1H,4-6H2,2H3.
What are the key properties of ethyl 2-(2-prop-2-ynyltetrazol-5-yl)acetate?
ethyl 2-(2-prop-2-ynyltetrazol-5-yl)acetate has a molecular weight of 194.19 g/mol, XLogP of -0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-prop-2-ynyltetrazol-5-yl)acetate is sourced from PubChem (CID 126666254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).