methyl N-[2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]triazol-4-yl]carbamate

C13H16N6O3 — CID 112530230

IUPACmethyl N-[2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cnn(CC(=O)NCCc2ccncc2)n1
InChIInChI=1S/C13H16N6O3/c1-22-13(21)17-11-8-16-19(18-11)9-12(20)15-7-4-10-2-5-14-6-3-10/h2-3,5-6,8H,4,7,9H2,1H3,(H,15,20)(H,17,18,21)
InChIKeyFFYVLAGFIGOUGR-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.21
Rot. Bonds6

About methyl N-[2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]triazol-4-yl]carbamate

methyl N-[2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]triazol-4-yl]carbamate (PubChem CID 112530230) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is methyl N-[2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]triazol-4-yl]carbamate
PubChem CID112530230
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Namemethyl N-[2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cnn(CC(=O)NCCc2ccncc2)n1
InChIInChI=1S/C13H16N6O3/c1-22-13(21)17-11-8-16-19(18-11)9-12(20)15-7-4-10-2-5-14-6-3-10/h2-3,5-6,8H,4,7,9H2,1H3,(H,15,20)(H,17,18,21)
InChIKeyFFYVLAGFIGOUGR-UHFFFAOYSA-N
XLogP0.21
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl N-[2-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112529067
methyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate
CID 112524310
methyl N-[2-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112524871
ethyl 2-[4-(3-pyridin-4-ylpropanoylamino)triazol-2-yl]acetate
CID 112535519
ethyl N-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]triazol-4-yl]carbamate
CID 112522203
2-(4-acetamidotriazol-2-yl)-N-ethylacetamide
CID 112519987
methyl N-[2-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112531448
2-hydroxy-N-(2-pyridin-4-ylethyl)acetamide
CID 83816903
methyl N-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112529072
2-(4-acetamidotriazol-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 112528868
2-(4-aminotriazol-2-yl)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 112529631
ethyl N-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112521547

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]triazol-4-yl]carbamate?
The IUPAC name of methyl N-[2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]triazol-4-yl]carbamate (CID 112530230) is methyl N-[2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]triazol-4-yl]carbamate.
What is the SMILES notation for methyl N-[2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]triazol-4-yl]carbamate?
The canonical SMILES for methyl N-[2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]triazol-4-yl]carbamate is COC(=O)Nc1cnn(CC(=O)NCCc2ccncc2)n1.
What is the InChIKey of methyl N-[2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]triazol-4-yl]carbamate?
The InChIKey is FFYVLAGFIGOUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3/c1-22-13(21)17-11-8-16-19(18-11)9-12(20)15-7-4-10-2-5-14-6-3-10/h2-3,5-6,8H,4,7,9H2,1H3,(H,15,20)(H,17,18,21).
What are the key properties of methyl N-[2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]triazol-4-yl]carbamate?
methyl N-[2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]triazol-4-yl]carbamate has a molecular weight of 304.31 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112530230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).