tert-butyl N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]carbamate

C19H21N5O3 — CID 9474241

IUPACtert-butyl N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NCc2nnc3ccccn23)cc1
InChIInChI=1S/C19H21N5O3/c1-19(2,3)27-18(26)21-14-9-7-13(8-10-14)17(25)20-12-16-23-22-15-6-4-5-11-24(15)16/h4-11H,12H2,1-3H3,(H,20,25)(H,21,26)
InChIKeyPPJMKYZZBPCWQF-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.01
Rot. Bonds4

About tert-butyl N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]carbamate

tert-butyl N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]carbamate (PubChem CID 9474241) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is tert-butyl N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]carbamate
PubChem CID9474241
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Nametert-butyl N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NCc2nnc3ccccn23)cc1
InChIInChI=1S/C19H21N5O3/c1-19(2,3)27-18(26)21-14-9-7-13(8-10-14)17(25)20-12-16-23-22-15-6-4-5-11-24(15)16/h4-11H,12H2,1-3H3,(H,20,25)(H,21,26)
InChIKeyPPJMKYZZBPCWQF-UHFFFAOYSA-N
XLogP3.01
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[4-(imidazo[1,2-a]pyridin-2-ylmethylcarbamoyl)phenyl]carbamate
CID 9185284
N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9020998
4-amino-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 61274777
4-tert-butyl-N-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]benzamide
CID 17465781
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
4-(acetamidomethyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 31282713
6-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 30289705
6-chloro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 9021014
4-[methoxy(methyl)sulfamoyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9474164
3,5-dimethoxy-4-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 39761297
N-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]benzamide
CID 40709589
9-oxo-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)fluorene-2-carboxamide
CID 16613074

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]carbamate (CID 9474241) is tert-butyl N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)NCc2nnc3ccccn23)cc1.
What is the InChIKey of tert-butyl N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]carbamate?
The InChIKey is PPJMKYZZBPCWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-19(2,3)27-18(26)21-14-9-7-13(8-10-14)17(25)20-12-16-23-22-15-6-4-5-11-24(15)16/h4-11H,12H2,1-3H3,(H,20,25)(H,21,26).
What are the key properties of tert-butyl N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]carbamate?
tert-butyl N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]carbamate has a molecular weight of 367.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]carbamate is sourced from PubChem (CID 9474241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).