ethyl 2-[[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate

C21H21N5O4 — CID 121116875

IUPACethyl 2-[[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nc(-c2cccnc2)n(C2CC2)c1=O
InChIInChI=1S/C21H21N5O4/c1-2-30-20(28)16-7-3-4-8-17(16)23-18(27)13-25-21(29)26(15-9-10-15)19(24-25)14-6-5-11-22-12-14/h3-8,11-12,15H,2,9-10,13H2,1H3,(H,23,27)
InChIKeyGJIRASJXPVWOSA-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.26
Rot. Bonds7

About ethyl 2-[[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate

ethyl 2-[[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate (PubChem CID 121116875) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is ethyl 2-[[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
PubChem CID121116875
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Nameethyl 2-[[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nc(-c2cccnc2)n(C2CC2)c1=O
InChIInChI=1S/C21H21N5O4/c1-2-30-20(28)16-7-3-4-8-17(16)23-18(27)13-25-21(29)26(15-9-10-15)19(24-25)14-6-5-11-22-12-14/h3-8,11-12,15H,2,9-10,13H2,1H3,(H,23,27)
InChIKeyGJIRASJXPVWOSA-UHFFFAOYSA-N
XLogP2.26
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate 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

2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)-N-(3-methylphenyl)acetamide
CID 121116795
N-benzyl-2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetamide
CID 121116890
2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)-N,N-di(propan-2-yl)acetamide
CID 121116842
ethyl 2-[[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]benzoate
CID 90542475
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-2-ethoxybenzamide
CID 121116427
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-2-methylbenzamide
CID 121116419
4-cyclopropyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-one
CID 121116899
ethyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7579576
ethyl 2-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 18561045
4-cyclopropyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5-pyridin-3-yl-1,2,4-triazol-3-one
CID 121116894
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-4-ethoxybenzamide
CID 121116428
ethyl 2-[[2-[(5-pyridin-3-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 18577118

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate (CID 121116875) is ethyl 2-[[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1nc(-c2cccnc2)n(C2CC2)c1=O.
What is the InChIKey of ethyl 2-[[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate?
The InChIKey is GJIRASJXPVWOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-2-30-20(28)16-7-3-4-8-17(16)23-18(27)13-25-21(29)26(15-9-10-15)19(24-25)14-6-5-11-22-12-14/h3-8,11-12,15H,2,9-10,13H2,1H3,(H,23,27).
What are the key properties of ethyl 2-[[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate?
ethyl 2-[[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate has a molecular weight of 407.43 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 121116875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).