ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-1,2,4-triazole-5-carboxylate

C14H16N4O2 — CID 104559545

IUPACethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc3c2CCNC3)n[nH]1
InChIInChI=1S/C14H16N4O2/c1-2-20-14(19)13-16-12(17-18-13)11-5-3-4-9-8-15-7-6-10(9)11/h3-5,15H,2,6-8H2,1H3,(H,16,17,18)
InChIKeyJCDCMLBUQRVMIW-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.29
Rot. Bonds3

About ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-1,2,4-triazole-5-carboxylate

ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 104559545) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID104559545
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Nameethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc3c2CCNC3)n[nH]1
InChIInChI=1S/C14H16N4O2/c1-2-20-14(19)13-16-12(17-18-13)11-5-3-4-9-8-15-7-6-10(9)11/h3-5,15H,2,6-8H2,1H3,(H,16,17,18)
InChIKeyJCDCMLBUQRVMIW-UHFFFAOYSA-N
XLogP1.29
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-1,2,4-triazole-5-carboxylate (CID 104559545) is ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2cccc3c2CCNC3)n[nH]1.
What is the InChIKey of ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is JCDCMLBUQRVMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-2-20-14(19)13-16-12(17-18-13)11-5-3-4-9-8-15-7-6-10(9)11/h3-5,15H,2,6-8H2,1H3,(H,16,17,18).
What are the key properties of ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 272.31 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 104559545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).