methyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridine-2-carboxylate

C11H13N5O2 — CID 106282841

IUPACmethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NC(C)c2ncn[nH]2)ccn1
InChIInChI=1S/C11H13N5O2/c1-7(10-13-6-14-16-10)15-8-3-4-12-9(5-8)11(17)18-2/h3-7H,1-2H3,(H,12,15)(H,13,14,16)
InChIKeyOFQXDEHJGBXARO-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.16
Rot. Bonds4

About methyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridine-2-carboxylate

methyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridine-2-carboxylate (PubChem CID 106282841) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is methyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridine-2-carboxylate
PubChem CID106282841
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Namemethyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NC(C)c2ncn[nH]2)ccn1
InChIInChI=1S/C11H13N5O2/c1-7(10-13-6-14-16-10)15-8-3-4-12-9(5-8)11(17)18-2/h3-7H,1-2H3,(H,12,15)(H,13,14,16)
InChIKeyOFQXDEHJGBXARO-UHFFFAOYSA-N
XLogP1.16
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[1-(2H-tetrazol-5-yl)ethylamino]pyridine-2-carboxylate
CID 66287461
2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-4-amine
CID 106283037
methyl 4-(1-aminobutan-2-ylamino)pyridine-2-carboxylate
CID 66286519
methyl 4-[1-(3-bromophenyl)ethylamino]pyridine-2-carboxylate
CID 66284629
methyl 4-(4-ethylsulfanylbutan-2-ylamino)pyridine-2-carboxylate
CID 113268490
methyl 2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 106284038
3-methoxy-2-[(2-methoxycarbonyl-4-pyridinyl)amino]propanoic acid
CID 81077972
3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine
CID 106281307
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide
CID 103722949
methyl 4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoate
CID 103952901
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
CID 114168065
methyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]pyridine-2-carboxylate
CID 106170716

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridine-2-carboxylate (CID 106282841) is methyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridine-2-carboxylate is COC(=O)c1cc(NC(C)c2ncn[nH]2)ccn1.
What is the InChIKey of methyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridine-2-carboxylate?
The InChIKey is OFQXDEHJGBXARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-7(10-13-6-14-16-10)15-8-3-4-12-9(5-8)11(17)18-2/h3-7H,1-2H3,(H,12,15)(H,13,14,16).
What are the key properties of methyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridine-2-carboxylate?
methyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridine-2-carboxylate has a molecular weight of 247.26 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]pyridine-2-carboxylate is sourced from PubChem (CID 106282841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).