methyl 3-(4-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate

C17H21N3O4 — CID 154780795

IUPACmethyl 3-(4-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCCOc1ccc(-c2nnc3n2CCC(C(=O)OC)C3)cc1OC
InChIInChI=1S/C17H21N3O4/c1-4-24-13-6-5-11(9-14(13)22-2)16-19-18-15-10-12(17(21)23-3)7-8-20(15)16/h5-6,9,12H,4,7-8,10H2,1-3H3
InChIKeyPPLKCUBVYDEYNC-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.09
Rot. Bonds5

About methyl 3-(4-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate

methyl 3-(4-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (PubChem CID 154780795) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 3-(4-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
PubChem CID154780795
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Namemethyl 3-(4-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
SMILESCCOc1ccc(-c2nnc3n2CCC(C(=O)OC)C3)cc1OC
InChIInChI=1S/C17H21N3O4/c1-4-24-13-6-5-11(9-14(13)22-2)16-19-18-15-10-12(17(21)23-3)7-8-20(15)16/h5-6,9,12H,4,7-8,10H2,1-3H3
InChIKeyPPLKCUBVYDEYNC-UHFFFAOYSA-N
XLogP2.09
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-(4-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate with MolForge

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Related Compounds

5-[7-(aminomethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-2-methoxyphenol
CID 105392360
methyl 3-(5-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 136557138
4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-ethoxyaniline
CID 155109176
4-ethoxy-3-methyl-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 86938065
methyl 3-(thiophen-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 136557037
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
N-cycloheptyl-1-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carboxamide
CID 53023440
methyl 3-chloro-1-(3,4-dimethoxyphenyl)-4-methyl-5,6,7,8-tetrahydroisoquinoline-6-carboxylate
CID 134913357
methyl 1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693183
3-bromo-4-ethoxy-5-methoxy-N-[2-methyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 35012646
methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981204
N-cyclopropyl-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1451318

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The IUPAC name of methyl 3-(4-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate (CID 154780795) is methyl 3-(4-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate.
What is the SMILES notation for methyl 3-(4-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The canonical SMILES for methyl 3-(4-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is CCOc1ccc(-c2nnc3n2CCC(C(=O)OC)C3)cc1OC.
What is the InChIKey of methyl 3-(4-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
The InChIKey is PPLKCUBVYDEYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-4-24-13-6-5-11(9-14(13)22-2)16-19-18-15-10-12(17(21)23-3)7-8-20(15)16/h5-6,9,12H,4,7-8,10H2,1-3H3.
What are the key properties of methyl 3-(4-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate?
methyl 3-(4-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-ethoxy-3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate is sourced from PubChem (CID 154780795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).