ethyl 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-3-carboxylate

C13H17N5O2 — CID 80688609

IUPACethyl 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NCCc1ncn(C)n1
InChIInChI=1S/C13H17N5O2/c1-3-20-13(19)10-5-4-7-14-12(10)15-8-6-11-16-9-18(2)17-11/h4-5,7,9H,3,6,8H2,1-2H3,(H,14,15)
InChIKeyPBNRSBQNZQRCGS-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.04
Rot. Bonds6

About ethyl 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-3-carboxylate

ethyl 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-3-carboxylate (PubChem CID 80688609) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-3-carboxylate
PubChem CID80688609
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Nameethyl 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NCCc1ncn(C)n1
InChIInChI=1S/C13H17N5O2/c1-3-20-13(19)10-5-4-7-14-12(10)15-8-6-11-16-9-18(2)17-11/h4-5,7,9H,3,6,8H2,1-2H3,(H,14,15)
InChIKeyPBNRSBQNZQRCGS-UHFFFAOYSA-N
XLogP1.04
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80684480
ethyl 2-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carboxylate
CID 82874044
ethyl 2-[(1-methylpyrazol-3-yl)amino]pyridine-3-carboxylate
CID 79778395
ethyl 2-(2-methylsulfinylethylamino)pyridine-3-carboxylate
CID 104695493
4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid
CID 24708096
ethyl 2-[2-(4-methylpyrazol-1-yl)ethylamino]pyridine-3-carboxylate
CID 104530067
ethyl 2-(4-hydroxypentylamino)pyridine-3-carboxylate
CID 107269211
ethyl 2-(3-methylsulfanylbutylamino)pyridine-3-carboxylate
CID 113494066
ethyl 2-[2-(4-aminopyrazol-1-yl)ethylamino]pyridine-3-carboxylate
CID 115320159
ethyl 2-[2-(methylsulfamoyl)ethylamino]pyridine-3-carboxylate
CID 106337804
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 104695405
ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate
CID 116631402

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-3-carboxylate (CID 80688609) is ethyl 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-3-carboxylate is CCOC(=O)c1cccnc1NCCc1ncn(C)n1.
What is the InChIKey of ethyl 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-3-carboxylate?
The InChIKey is PBNRSBQNZQRCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-3-20-13(19)10-5-4-7-14-12(10)15-8-6-11-16-9-18(2)17-11/h4-5,7,9H,3,6,8H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-3-carboxylate?
ethyl 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-3-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-3-carboxylate is sourced from PubChem (CID 80688609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).