ethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate

C20H23N5O3 — CID 66608063

IUPACethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
SMILESCCOC(=O)C1CCCn2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc21
InChIInChI=1S/C20H23N5O3/c1-4-28-20(26)15-6-5-9-25-18(22-23-19(15)25)14-7-8-16(17(10-14)27-3)24-11-13(2)21-12-24/h7-8,10-12,15H,4-6,9H2,1-3H3
InChIKeyYFAYJRAUXFITEB-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.89
Rot. Bonds5

About ethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate

ethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate (PubChem CID 66608063) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is ethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
PubChem CID66608063
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Nameethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
SMILESCCOC(=O)C1CCCn2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc21
InChIInChI=1S/C20H23N5O3/c1-4-28-20(26)15-6-5-9-25-18(22-23-19(15)25)14-7-8-16(17(10-14)27-3)24-11-13(2)21-12-24/h7-8,10-12,15H,4-6,9H2,1-3H3
InChIKeyYFAYJRAUXFITEB-UHFFFAOYSA-N
XLogP2.89
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate with MolForge

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Related Compounds

ethyl 3-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
CID 66608236
8-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
CID 42633863
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-(2-methylpyrrolidin-1-yl)pyridazine;hydrochloride
CID 69028039
ethyl (8S)-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
CID 125041941
1-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 175288050
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-1H-1,2,4-triazole
CID 67797926
1-benzyl-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]piperidin-2-one
CID 59472614
[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanamine
CID 68592145
3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 117152061
ethyl (10R)-5-(4-methoxyphenyl)-2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8-triene-10-carboxylate
CID 1253022
ethane;3-methoxy-4-(4-methylimidazol-1-yl)aniline
CID 144841192
2-[8-[3,5-bis(trifluoromethyl)phenoxy]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol
CID 87070407

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
The IUPAC name of ethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate (CID 66608063) is ethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate.
What is the SMILES notation for ethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
The canonical SMILES for ethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate is CCOC(=O)C1CCCn2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc21.
What is the InChIKey of ethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
The InChIKey is YFAYJRAUXFITEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-4-28-20(26)15-6-5-9-25-18(22-23-19(15)25)14-7-8-16(17(10-14)27-3)24-11-13(2)21-12-24/h7-8,10-12,15H,4-6,9H2,1-3H3.
What are the key properties of ethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
ethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate has a molecular weight of 381.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate is sourced from PubChem (CID 66608063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).