methyl 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate

C14H17N3O2 — CID 70326776

IUPACmethyl 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate
SMILESCOC(=O)C1CCCC2=NNC(c3ccccc3)N21
InChIInChI=1S/C14H17N3O2/c1-19-14(18)11-8-5-9-12-15-16-13(17(11)12)10-6-3-2-4-7-10/h2-4,6-7,11,13,16H,5,8-9H2,1H3
InChIKeySDCFLYUXASHRQU-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.63
Rot. Bonds2

About methyl 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate

methyl 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate (PubChem CID 70326776) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate
PubChem CID70326776
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate
SMILESCOC(=O)C1CCCC2=NNC(c3ccccc3)N21
InChIInChI=1S/C14H17N3O2/c1-19-14(18)11-8-5-9-12-15-16-13(17(11)12)10-6-3-2-4-7-10/h2-4,6-7,11,13,16H,5,8-9H2,1H3
InChIKeySDCFLYUXASHRQU-UHFFFAOYSA-N
XLogP1.63
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate with MolForge

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Related Compounds

3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 66489683
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
3-phenyl-3,5,6,7,8,9-hexahydro-2H-[1,2,4]triazolo[4,3-a]azepine
CID 66489678
methyl 2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
CID 82568091
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
CID 43624427
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-(2-phenylethyl)azetidine-2-carboxylate
CID 4196688
methyl 2,6-diphenyl-4,5-dihydro-3H-pyridazine-3-carboxylate
CID 132918901
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate
CID 163261886
methyl (2S)-1-benzyl-6-(nitromethylidene)piperidine-2-carboxylate
CID 91400636

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate?
The IUPAC name of methyl 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate (CID 70326776) is methyl 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate.
What is the SMILES notation for methyl 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate?
The canonical SMILES for methyl 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate is COC(=O)C1CCCC2=NNC(c3ccccc3)N21.
What is the InChIKey of methyl 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate?
The InChIKey is SDCFLYUXASHRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-19-14(18)11-8-5-9-12-15-16-13(17(11)12)10-6-3-2-4-7-10/h2-4,6-7,11,13,16H,5,8-9H2,1H3.
What are the key properties of methyl 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate?
methyl 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-2,3,5,6,7,8-hexahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate is sourced from PubChem (CID 70326776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).