methyl 3-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

C16H15N3O2 — CID 115384667

IUPACmethyl 3-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nnc(CCc3ccccc3)n2c1
InChIInChI=1S/C16H15N3O2/c1-21-16(20)13-8-10-15-18-17-14(19(15)11-13)9-7-12-5-3-2-4-6-12/h2-6,8,10-11H,7,9H2,1H3
InChIKeyGSHHMAAFPKRHAT-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.30
Rot. Bonds4

About methyl 3-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

methyl 3-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 115384667) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is methyl 3-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID115384667
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Namemethyl 3-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2nnc(CCc3ccccc3)n2c1
InChIInChI=1S/C16H15N3O2/c1-21-16(20)13-8-10-15-18-17-14(19(15)11-13)9-7-12-5-3-2-4-6-12/h2-6,8,10-11H,7,9H2,1H3
InChIKeyGSHHMAAFPKRHAT-UHFFFAOYSA-N
XLogP2.30
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(propoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 114018630
methyl 3-(furan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 117140392
methyl 2-(2-phenylethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate
CID 82567227
methyl 3-[(cyclopropylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 117257174
methyl 3-[(1-methoxycyclobutyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 103558070
methyl 3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 115384822
methyl 3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 84614376
methyl 3-(oxolan-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 117140093
methyl 3-butan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 115384807
methyl 3-(3-methylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 115384703
methyl 3-(piperidin-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 117140275
3-[(4-chlorophenyl)methyl]-N-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134799949

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of methyl 3-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 115384667) is methyl 3-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is COC(=O)c1ccc2nnc(CCc3ccccc3)n2c1.
What is the InChIKey of methyl 3-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is GSHHMAAFPKRHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-21-16(20)13-8-10-15-18-17-14(19(15)11-13)9-7-12-5-3-2-4-6-12/h2-6,8,10-11H,7,9H2,1H3.
What are the key properties of methyl 3-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
methyl 3-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 281.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 115384667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).