methyl 4-(2-acetamido-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate

C16H18N4O3 — CID 110455818

IUPACmethyl 4-(2-acetamido-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate
SMILESCOC(=O)c1ccc(C2CCCc3nc(NC(C)=O)nn32)cc1
InChIInChI=1S/C16H18N4O3/c1-10(21)17-16-18-14-5-3-4-13(20(14)19-16)11-6-8-12(9-7-11)15(22)23-2/h6-9,13H,3-5H2,1-2H3,(H,17,19,21)
InChIKeyYZINKRUPGMZXEA-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.95
Rot. Bonds3

About methyl 4-(2-acetamido-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate

methyl 4-(2-acetamido-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate (PubChem CID 110455818) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is methyl 4-(2-acetamido-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-acetamido-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate
PubChem CID110455818
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Namemethyl 4-(2-acetamido-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate
SMILESCOC(=O)c1ccc(C2CCCc3nc(NC(C)=O)nn32)cc1
InChIInChI=1S/C16H18N4O3/c1-10(21)17-16-18-14-5-3-4-13(20(14)19-16)11-6-8-12(9-7-11)15(22)23-2/h6-9,13H,3-5H2,1-2H3,(H,17,19,21)
InChIKeyYZINKRUPGMZXEA-UHFFFAOYSA-N
XLogP1.95
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(2-acetamido-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)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

methyl 3-(2-amino-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate
CID 82557239
methyl 4-[(4R,9aS)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-4-yl]benzoate
CID 69070572
N-[(5R,7S)-5-(4-methoxyphenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
CID 2017918
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440
methyl 4-(2-methylcyclopentyl)benzoate
CID 138974575
methyl 4-[[(2S)-2-(4-chlorophenyl)pyrrolidine-1-carbonyl]amino]benzoate
CID 51855981
methyl 4-[2-(3,4,5-trimethylpyrazol-1-yl)cyclobutyl]benzoate
CID 132941861
(2S)-4-cyclopropylidene-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid
CID 175559061
tert-butyl N-[5-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]carbamate
CID 67336074
methyl 4-(2-pyridin-4-ylpyrrolidin-1-yl)sulfonylbenzoate
CID 42943935
methyl 4-[(5S,9R)-5-cyclohexyl-4,5,6,7,8,9-hexahydrotetrazolo[5,1-b]quinazolin-9-yl]benzoate
CID 135838302

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-acetamido-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate?
The IUPAC name of methyl 4-(2-acetamido-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate (CID 110455818) is methyl 4-(2-acetamido-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate.
What is the SMILES notation for methyl 4-(2-acetamido-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate?
The canonical SMILES for methyl 4-(2-acetamido-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate is COC(=O)c1ccc(C2CCCc3nc(NC(C)=O)nn32)cc1.
What is the InChIKey of methyl 4-(2-acetamido-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate?
The InChIKey is YZINKRUPGMZXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10(21)17-16-18-14-5-3-4-13(20(14)19-16)11-6-8-12(9-7-11)15(22)23-2/h6-9,13H,3-5H2,1-2H3,(H,17,19,21).
What are the key properties of methyl 4-(2-acetamido-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate?
methyl 4-(2-acetamido-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate has a molecular weight of 314.35 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-acetamido-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate is sourced from PubChem (CID 110455818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).