4-tert-butyl-N-[3-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propyl]benzamide

C21H25N5O2 — CID 9021187

IUPAC4-tert-butyl-N-[3-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)NCc2nnc3ccccn23)cc1
InChIInChI=1S/C21H25N5O2/c1-21(2,3)16-9-7-15(8-10-16)20(28)22-12-11-19(27)23-14-18-25-24-17-6-4-5-13-26(17)18/h4-10,13H,11-12,14H2,1-3H3,(H,22,28)(H,23,27)
InChIKeyGJEAHTTYCRFXAZ-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.46
Rot. Bonds6

About 4-tert-butyl-N-[3-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propyl]benzamide

4-tert-butyl-N-[3-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propyl]benzamide (PubChem CID 9021187) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propyl]benzamide
PubChem CID9021187
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name4-tert-butyl-N-[3-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)NCc2nnc3ccccn23)cc1
InChIInChI=1S/C21H25N5O2/c1-21(2,3)16-9-7-15(8-10-16)20(28)22-12-11-19(27)23-14-18-25-24-17-6-4-5-13-26(17)18/h4-10,13H,11-12,14H2,1-3H3,(H,22,28)(H,23,27)
InChIKeyGJEAHTTYCRFXAZ-UHFFFAOYSA-N
XLogP2.46
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-tert-butyl-N-[3-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-N-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]benzamide
CID 17465781
3-(tert-butylamino)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 61274592
N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9020998
N-[2-oxo-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)ethyl]benzamide
CID 40709589
3-(phenylcarbamoylamino)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 9451649
4-oxo-4-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 40709596
4-amino-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 61274777
2-methyl-N-[3-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propyl]cyclopropane-1-carboxamide
CID 46448936
4-(acetamidomethyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 31282713
4-(propan-2-ylamino)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 61274404
tert-butyl N-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]carbamate
CID 9474241
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 24547449

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propyl]benzamide (CID 9021187) is 4-tert-butyl-N-[3-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propyl]benzamide is CC(C)(C)c1ccc(C(=O)NCCC(=O)NCc2nnc3ccccn23)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propyl]benzamide?
The InChIKey is GJEAHTTYCRFXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-21(2,3)16-9-7-15(8-10-16)20(28)22-12-11-19(27)23-14-18-25-24-17-6-4-5-13-26(17)18/h4-10,13H,11-12,14H2,1-3H3,(H,22,28)(H,23,27).
What are the key properties of 4-tert-butyl-N-[3-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propyl]benzamide?
4-tert-butyl-N-[3-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propyl]benzamide has a molecular weight of 379.46 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-oxo-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propyl]benzamide is sourced from PubChem (CID 9021187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).