tert-butyl N-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcarbamate

C15H21N5O3 — CID 91324248

IUPACtert-butyl N-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1nc(-c2ccncc2)nn1CCO
InChIInChI=1S/C15H21N5O3/c1-15(2,3)23-14(22)19(4)13-17-12(18-20(13)9-10-21)11-5-7-16-8-6-11/h5-8,21H,9-10H2,1-4H3
InChIKeyASKGSKVJSBXJMY-UHFFFAOYSA-N
MW319.37 g/mol
LogP1.70
Rot. Bonds4

About tert-butyl N-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcarbamate

tert-butyl N-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcarbamate (PubChem CID 91324248) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is tert-butyl N-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcarbamate
PubChem CID91324248
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Nametert-butyl N-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1nc(-c2ccncc2)nn1CCO
InChIInChI=1S/C15H21N5O3/c1-15(2,3)23-14(22)19(4)13-17-12(18-20(13)9-10-21)11-5-7-16-8-6-11/h5-8,21H,9-10H2,1-4H3
InChIKeyASKGSKVJSBXJMY-UHFFFAOYSA-N
XLogP1.70
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcarbamate (CID 91324248) is tert-butyl N-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1nc(-c2ccncc2)nn1CCO.
What is the InChIKey of tert-butyl N-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcarbamate?
The InChIKey is ASKGSKVJSBXJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-15(2,3)23-14(22)19(4)13-17-12(18-20(13)9-10-21)11-5-7-16-8-6-11/h5-8,21H,9-10H2,1-4H3.
What are the key properties of tert-butyl N-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcarbamate?
tert-butyl N-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcarbamate has a molecular weight of 319.37 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcarbamate is sourced from PubChem (CID 91324248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).