methyl 2-[[2-(ethoxycarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-methylamino]acetate

C13H17N5O4 — CID 110455499

IUPACmethyl 2-[[2-(ethoxycarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-methylamino]acetate
SMILESCCOC(=O)Nc1nc2cccc(N(C)CC(=O)OC)n2n1
InChIInChI=1S/C13H17N5O4/c1-4-22-13(20)15-12-14-9-6-5-7-10(18(9)16-12)17(2)8-11(19)21-3/h5-7H,4,8H2,1-3H3,(H,15,16,20)
InChIKeyOXUBLSUBFSILJQ-UHFFFAOYSA-N
MW307.31 g/mol
LogP0.91
Rot. Bonds5

About methyl 2-[[2-(ethoxycarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-methylamino]acetate

methyl 2-[[2-(ethoxycarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-methylamino]acetate (PubChem CID 110455499) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is methyl 2-[[2-(ethoxycarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(ethoxycarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-methylamino]acetate
PubChem CID110455499
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Namemethyl 2-[[2-(ethoxycarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-methylamino]acetate
SMILESCCOC(=O)Nc1nc2cccc(N(C)CC(=O)OC)n2n1
InChIInChI=1S/C13H17N5O4/c1-4-22-13(20)15-12-14-9-6-5-7-10(18(9)16-12)17(2)8-11(19)21-3/h5-7H,4,8H2,1-3H3,(H,15,16,20)
InChIKeyOXUBLSUBFSILJQ-UHFFFAOYSA-N
XLogP0.91
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(ethoxycarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-methylamino]acetate?
The IUPAC name of methyl 2-[[2-(ethoxycarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-methylamino]acetate (CID 110455499) is methyl 2-[[2-(ethoxycarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[2-(ethoxycarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[2-(ethoxycarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-methylamino]acetate is CCOC(=O)Nc1nc2cccc(N(C)CC(=O)OC)n2n1.
What is the InChIKey of methyl 2-[[2-(ethoxycarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-methylamino]acetate?
The InChIKey is OXUBLSUBFSILJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-4-22-13(20)15-12-14-9-6-5-7-10(18(9)16-12)17(2)8-11(19)21-3/h5-7H,4,8H2,1-3H3,(H,15,16,20).
What are the key properties of methyl 2-[[2-(ethoxycarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-methylamino]acetate?
methyl 2-[[2-(ethoxycarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-methylamino]acetate has a molecular weight of 307.31 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(ethoxycarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-methylamino]acetate is sourced from PubChem (CID 110455499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).