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

C14H16N4O2 — CID 82557239

IUPACmethyl 3-(2-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate
SMILESCOC(=O)c1cccc(C2CCCc3nc(N)nn32)c1
InChIInChI=1S/C14H16N4O2/c1-20-13(19)10-5-2-4-9(8-10)11-6-3-7-12-16-14(15)17-18(11)12/h2,4-5,8,11H,3,6-7H2,1H3,(H2,15,17)
InChIKeyPFQMERXLYVHXGG-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.57
Rot. Bonds2

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

methyl 3-(2-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate (PubChem CID 82557239) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is methyl 3-(2-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate
PubChem CID82557239
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Namemethyl 3-(2-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate
SMILESCOC(=O)c1cccc(C2CCCc3nc(N)nn32)c1
InChIInChI=1S/C14H16N4O2/c1-20-13(19)10-5-2-4-9(8-10)11-6-3-7-12-16-14(15)17-18(11)12/h2,4-5,8,11H,3,6-7H2,1H3,(H2,15,17)
InChIKeyPFQMERXLYVHXGG-UHFFFAOYSA-N
XLogP1.57
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate?
The IUPAC name of methyl 3-(2-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate (CID 82557239) is methyl 3-(2-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate.
What is the SMILES notation for methyl 3-(2-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate?
The canonical SMILES for methyl 3-(2-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate is COC(=O)c1cccc(C2CCCc3nc(N)nn32)c1.
What is the InChIKey of methyl 3-(2-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate?
The InChIKey is PFQMERXLYVHXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-20-13(19)10-5-2-4-9(8-10)11-6-3-7-12-16-14(15)17-18(11)12/h2,4-5,8,11H,3,6-7H2,1H3,(H2,15,17).
What are the key properties of methyl 3-(2-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate?
methyl 3-(2-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate has a molecular weight of 272.31 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate is sourced from PubChem (CID 82557239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).