methyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate

C15H17N3O3 — CID 62937153

IUPACmethyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc3n(c2=O)CCCC3)cc1
InChIInChI=1S/C15H17N3O3/c1-21-14(19)12-7-5-11(6-8-12)10-18-15(20)17-9-3-2-4-13(17)16-18/h5-8H,2-4,9-10H2,1H3
InChIKeyAWEPXGPWSTYESZ-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.22
Rot. Bonds3

About methyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate

methyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate (PubChem CID 62937153) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate
PubChem CID62937153
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Namemethyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc3n(c2=O)CCCC3)cc1
InChIInChI=1S/C15H17N3O3/c1-21-14(19)12-7-5-11(6-8-12)10-18-15(20)17-9-3-2-4-13(17)16-18/h5-8H,2-4,9-10H2,1H3
InChIKeyAWEPXGPWSTYESZ-UHFFFAOYSA-N
XLogP1.22
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate (CID 62937153) is methyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate is COC(=O)c1ccc(Cn2nc3n(c2=O)CCCC3)cc1.
What is the InChIKey of methyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate?
The InChIKey is AWEPXGPWSTYESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-21-14(19)12-7-5-11(6-8-12)10-18-15(20)17-9-3-2-4-13(17)16-18/h5-8H,2-4,9-10H2,1H3.
What are the key properties of methyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate?
methyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate has a molecular weight of 287.32 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate is sourced from PubChem (CID 62937153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).