ethyl N-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]triazol-4-yl]carbamate

C13H16N6O3 — CID 112522203

IUPACethyl N-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cnn(CC(=O)NCc2cccnc2)n1
InChIInChI=1S/C13H16N6O3/c1-2-22-13(21)17-11-8-16-19(18-11)9-12(20)15-7-10-4-3-5-14-6-10/h3-6,8H,2,7,9H2,1H3,(H,15,20)(H,17,18,21)
InChIKeyGQOKSDFCCITHMD-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.56
Rot. Bonds6

About ethyl N-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]triazol-4-yl]carbamate

ethyl N-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]triazol-4-yl]carbamate (PubChem CID 112522203) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is ethyl N-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]triazol-4-yl]carbamate
PubChem CID112522203
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC Nameethyl N-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]triazol-4-yl]carbamate
SMILESCCOC(=O)Nc1cnn(CC(=O)NCc2cccnc2)n1
InChIInChI=1S/C13H16N6O3/c1-2-22-13(21)17-11-8-16-19(18-11)9-12(20)15-7-10-4-3-5-14-6-10/h3-6,8H,2,7,9H2,1H3,(H,15,20)(H,17,18,21)
InChIKeyGQOKSDFCCITHMD-UHFFFAOYSA-N
XLogP0.56
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 ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-oxo-3-(pyridin-3-ylmethylamino)propanoate
CID 110465393
ethyl N-[2-[2-[[4-(aminomethyl)phenyl]sulfonylamino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112521966
methyl N-[2-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]triazol-4-yl]carbamate
CID 112530230
ethyl N-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112521547
ethyl N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)triazol-4-yl]carbamate
CID 112530460
ethyl 2-[4-(3-pyridin-4-ylpropanoylamino)triazol-2-yl]acetate
CID 112535519
2-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 24538455
2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 70734680
3-(dipropylamino)-N-(pyridin-3-ylmethyl)propanamide
CID 109023509
methyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate
CID 112524310
ethyl N-[2-[2-(4-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112523150
ethyl N-[2-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112523331

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]triazol-4-yl]carbamate?
The IUPAC name of ethyl N-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]triazol-4-yl]carbamate (CID 112522203) is ethyl N-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]triazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]triazol-4-yl]carbamate?
The canonical SMILES for ethyl N-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]triazol-4-yl]carbamate is CCOC(=O)Nc1cnn(CC(=O)NCc2cccnc2)n1.
What is the InChIKey of ethyl N-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]triazol-4-yl]carbamate?
The InChIKey is GQOKSDFCCITHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3/c1-2-22-13(21)17-11-8-16-19(18-11)9-12(20)15-7-10-4-3-5-14-6-10/h3-6,8H,2,7,9H2,1H3,(H,15,20)(H,17,18,21).
What are the key properties of ethyl N-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]triazol-4-yl]carbamate?
ethyl N-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]triazol-4-yl]carbamate has a molecular weight of 304.31 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112522203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).