[2-[[2-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl] hex-4-ynoate

C27H25N3O3 — CID 118140924

IUPAC[2-[[2-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl] hex-4-ynoate
SMILESCC#CCCC(=O)Oc1ccccc1OCc1ccc2nc(-c3c(C)cccc3C)nn2c1
InChIInChI=1S/C27H25N3O3/c1-4-5-6-14-25(31)33-23-13-8-7-12-22(23)32-18-21-15-16-24-28-27(29-30(24)17-21)26-19(2)10-9-11-20(26)3/h7-13,15-17H,6,14,18H2,1-3H3
InChIKeyRDTPBQIKUSQQGK-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.30
Rot. Bonds7

About [2-[[2-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl] hex-4-ynoate

[2-[[2-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl] hex-4-ynoate (PubChem CID 118140924) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is [2-[[2-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl] hex-4-ynoate.

Molecular Properties

Compound Name[2-[[2-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl] hex-4-ynoate
PubChem CID118140924
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name[2-[[2-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl] hex-4-ynoate
SMILESCC#CCCC(=O)Oc1ccccc1OCc1ccc2nc(-c3c(C)cccc3C)nn2c1
InChIInChI=1S/C27H25N3O3/c1-4-5-6-14-25(31)33-23-13-8-7-12-22(23)32-18-21-15-16-24-28-27(29-30(24)17-21)26-19(2)10-9-11-20(26)3/h7-13,15-17H,6,14,18H2,1-3H3
InChIKeyRDTPBQIKUSQQGK-UHFFFAOYSA-N
XLogP5.30
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl] hex-4-ynoate?
The IUPAC name of [2-[[2-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl] hex-4-ynoate (CID 118140924) is [2-[[2-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl] hex-4-ynoate.
What is the SMILES notation for [2-[[2-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl] hex-4-ynoate?
The canonical SMILES for [2-[[2-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl] hex-4-ynoate is CC#CCCC(=O)Oc1ccccc1OCc1ccc2nc(-c3c(C)cccc3C)nn2c1.
What is the InChIKey of [2-[[2-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl] hex-4-ynoate?
The InChIKey is RDTPBQIKUSQQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-4-5-6-14-25(31)33-23-13-8-7-12-22(23)32-18-21-15-16-24-28-27(29-30(24)17-21)26-19(2)10-9-11-20(26)3/h7-13,15-17H,6,14,18H2,1-3H3.
What are the key properties of [2-[[2-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl] hex-4-ynoate?
[2-[[2-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl] hex-4-ynoate has a molecular weight of 439.52 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl] hex-4-ynoate is sourced from PubChem (CID 118140924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).