2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine-4-carboxylate

C31H33N7O5 — CID 101455863

IUPAC2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine-4-carboxylate
SMILESCOCCOCCOCCOC(=O)c1cc(-c2cn(-c3ccc(C)cc3)nn2)nc(-c2cn(-c3ccc(C)cc3)nn2)c1
InChIInChI=1S/C31H33N7O5/c1-22-4-8-25(9-5-22)37-20-29(33-35-37)27-18-24(31(39)43-17-16-42-15-14-41-13-12-40-3)19-28(32-27)30-21-38(36-34-30)26-10-6-23(2)7-11-26/h4-11,18-21H,12-17H2,1-3H3
InChIKeyOVLGIPAOGSVYSE-UHFFFAOYSA-N
MW583.65 g/mol
LogP4.03
Rot. Bonds14

About 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine-4-carboxylate

2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine-4-carboxylate (PubChem CID 101455863) has the molecular formula C31H33N7O5 and a molecular weight of 583.65 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine-4-carboxylate
PubChem CID101455863
Molecular FormulaC31H33N7O5
Molecular Weight583.65 g/mol
Exact Mass583.25
IUPAC Name2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine-4-carboxylate
SMILESCOCCOCCOCCOC(=O)c1cc(-c2cn(-c3ccc(C)cc3)nn2)nc(-c2cn(-c3ccc(C)cc3)nn2)c1
InChIInChI=1S/C31H33N7O5/c1-22-4-8-25(9-5-22)37-20-29(33-35-37)27-18-24(31(39)43-17-16-42-15-14-41-13-12-40-3)19-28(32-27)30-21-38(36-34-30)26-10-6-23(2)7-11-26/h4-11,18-21H,12-17H2,1-3H3
InChIKeyOVLGIPAOGSVYSE-UHFFFAOYSA-N
XLogP4.03
TPSA128.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine-4-carboxylate with MolForge

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Related Compounds

methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate
CID 102197872
[1-(4-methylphenyl)triazol-4-yl]methyl 4-bromobenzoate
CID 146036281
4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-[1-(4-phenylphenyl)triazol-4-yl]phenyl]-1-(4-phenylphenyl)triazole
CID 139181838
ethyl 1-(4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 122241318
4-(4-methoxyphenyl)-1-(4-methylphenyl)triazole
CID 141476610
methyl 4-chloro-3-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]benzoate
CID 99587320
2-[2-[2-[2-[4-[2-(4-methoxyphenyl)tetrazol-5-yl]benzoyl]oxyethoxy]ethoxy]ethoxy]ethyl 4-[2-(4-methoxyphenyl)tetrazol-5-yl]benzoate
CID 102143178
2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate
CID 176947358
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 158057497
methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate
CID 139392155
propyl 4-[4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82195646
N-(4-methylphenyl)-3-[1-(4-methylphenyl)triazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
CID 53170232

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine-4-carboxylate?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine-4-carboxylate (CID 101455863) is 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine-4-carboxylate.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine-4-carboxylate?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine-4-carboxylate is COCCOCCOCCOC(=O)c1cc(-c2cn(-c3ccc(C)cc3)nn2)nc(-c2cn(-c3ccc(C)cc3)nn2)c1.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine-4-carboxylate?
The InChIKey is OVLGIPAOGSVYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O5/c1-22-4-8-25(9-5-22)37-20-29(33-35-37)27-18-24(31(39)43-17-16-42-15-14-41-13-12-40-3)19-28(32-27)30-21-38(36-34-30)26-10-6-23(2)7-11-26/h4-11,18-21H,12-17H2,1-3H3.
What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine-4-carboxylate?
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine-4-carboxylate has a molecular weight of 583.65 g/mol, XLogP of 4.03, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,6-bis[1-(4-methylphenyl)triazol-4-yl]pyridine-4-carboxylate is sourced from PubChem (CID 101455863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).