methyl 1,2,3,5-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate

C8H11N3O2 — CID 141419529

IUPACmethyl 1,2,3,5-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
SMILESCOC(=O)C1=C2NNCN2CC=C1
InChIInChI=1S/C8H11N3O2/c1-13-8(12)6-3-2-4-11-5-9-10-7(6)11/h2-3,9-10H,4-5H2,1H3
InChIKeyFJDPRXZGOQFWBM-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.69
Rot. Bonds1

About methyl 1,2,3,5-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate

methyl 1,2,3,5-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate (PubChem CID 141419529) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 1,2,3,5-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 1,2,3,5-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
PubChem CID141419529
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Namemethyl 1,2,3,5-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
SMILESCOC(=O)C1=C2NNCN2CC=C1
InChIInChI=1S/C8H11N3O2/c1-13-8(12)6-3-2-4-11-5-9-10-7(6)11/h2-3,9-10H,4-5H2,1H3
InChIKeyFJDPRXZGOQFWBM-UHFFFAOYSA-N
XLogP-0.69
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 1,2,3,5-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
The IUPAC name of methyl 1,2,3,5-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate (CID 141419529) is methyl 1,2,3,5-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate.
What is the SMILES notation for methyl 1,2,3,5-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
The canonical SMILES for methyl 1,2,3,5-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate is COC(=O)C1=C2NNCN2CC=C1.
What is the InChIKey of methyl 1,2,3,5-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
The InChIKey is FJDPRXZGOQFWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-13-8(12)6-3-2-4-11-5-9-10-7(6)11/h2-3,9-10H,4-5H2,1H3.
What are the key properties of methyl 1,2,3,5-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
methyl 1,2,3,5-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate has a molecular weight of 181.19 g/mol, XLogP of -0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2,3,5-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate is sourced from PubChem (CID 141419529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).