ethyl 2-[(7Z)-4,9-dihydro-1H-1,3,5-triazonin-2-yl]acetate

C10H15N3O2 — CID 163618087

IUPACethyl 2-[(7Z)-4,9-dihydro-1H-1,3,5-triazonin-2-yl]acetate
SMILESCCOC(=O)CC1=NCN=C/C=C\CN1
InChIInChI=1S/C10H15N3O2/c1-2-15-10(14)7-9-12-6-4-3-5-11-8-13-9/h3-5H,2,6-8H2,1H3,(H,12,13)/b4-3-,11-5?
InChIKeyHLRYQXVPWCGASU-BUJZCANNSA-N
MW209.25 g/mol
LogP0.53
Rot. Bonds3

About ethyl 2-[(7Z)-4,9-dihydro-1H-1,3,5-triazonin-2-yl]acetate

ethyl 2-[(7Z)-4,9-dihydro-1H-1,3,5-triazonin-2-yl]acetate (PubChem CID 163618087) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is ethyl 2-[(7Z)-4,9-dihydro-1H-1,3,5-triazonin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(7Z)-4,9-dihydro-1H-1,3,5-triazonin-2-yl]acetate
PubChem CID163618087
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Nameethyl 2-[(7Z)-4,9-dihydro-1H-1,3,5-triazonin-2-yl]acetate
SMILESCCOC(=O)CC1=NCN=C/C=C\CN1
InChIInChI=1S/C10H15N3O2/c1-2-15-10(14)7-9-12-6-4-3-5-11-8-13-9/h3-5H,2,6-8H2,1H3,(H,12,13)/b4-3-,11-5?
InChIKeyHLRYQXVPWCGASU-BUJZCANNSA-N
XLogP0.53
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7Z)-4,9-dihydro-1H-1,3,5-triazonin-2-yl]acetate?
The IUPAC name of ethyl 2-[(7Z)-4,9-dihydro-1H-1,3,5-triazonin-2-yl]acetate (CID 163618087) is ethyl 2-[(7Z)-4,9-dihydro-1H-1,3,5-triazonin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(7Z)-4,9-dihydro-1H-1,3,5-triazonin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(7Z)-4,9-dihydro-1H-1,3,5-triazonin-2-yl]acetate is CCOC(=O)CC1=NCN=C/C=C\CN1.
What is the InChIKey of ethyl 2-[(7Z)-4,9-dihydro-1H-1,3,5-triazonin-2-yl]acetate?
The InChIKey is HLRYQXVPWCGASU-BUJZCANNSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-2-15-10(14)7-9-12-6-4-3-5-11-8-13-9/h3-5H,2,6-8H2,1H3,(H,12,13)/b4-3-,11-5?.
What are the key properties of ethyl 2-[(7Z)-4,9-dihydro-1H-1,3,5-triazonin-2-yl]acetate?
ethyl 2-[(7Z)-4,9-dihydro-1H-1,3,5-triazonin-2-yl]acetate has a molecular weight of 209.25 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7Z)-4,9-dihydro-1H-1,3,5-triazonin-2-yl]acetate is sourced from PubChem (CID 163618087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).