ethyl 3-[4-[[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate

C30H31N3O3 — CID 118225179

IUPACethyl 3-[4-[[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate
SMILESCC#CC(CC(=O)OCC)c1ccc(OCc2cc(-c3ccc(C(C)C)cc3)cn3ncnc23)cc1
InChIInChI=1S/C30H31N3O3/c1-5-7-25(17-29(34)35-6-2)23-12-14-28(15-13-23)36-19-27-16-26(18-33-30(27)31-20-32-33)24-10-8-22(9-11-24)21(3)4/h8-16,18,20-21,25H,6,17,19H2,1-4H3
InChIKeyDEKPEZYBYZEJEC-UHFFFAOYSA-N
MW481.60 g/mol
LogP6.16
Rot. Bonds9

About ethyl 3-[4-[[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate

ethyl 3-[4-[[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate (PubChem CID 118225179) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is ethyl 3-[4-[[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate.

Molecular Properties

Compound Nameethyl 3-[4-[[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate
PubChem CID118225179
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Nameethyl 3-[4-[[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate
SMILESCC#CC(CC(=O)OCC)c1ccc(OCc2cc(-c3ccc(C(C)C)cc3)cn3ncnc23)cc1
InChIInChI=1S/C30H31N3O3/c1-5-7-25(17-29(34)35-6-2)23-12-14-28(15-13-23)36-19-27-16-26(18-33-30(27)31-20-32-33)24-10-8-22(9-11-24)21(3)4/h8-16,18,20-21,25H,6,17,19H2,1-4H3
InChIKeyDEKPEZYBYZEJEC-UHFFFAOYSA-N
XLogP6.16
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate?
The IUPAC name of ethyl 3-[4-[[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate (CID 118225179) is ethyl 3-[4-[[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate.
What is the SMILES notation for ethyl 3-[4-[[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate?
The canonical SMILES for ethyl 3-[4-[[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate is CC#CC(CC(=O)OCC)c1ccc(OCc2cc(-c3ccc(C(C)C)cc3)cn3ncnc23)cc1.
What is the InChIKey of ethyl 3-[4-[[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate?
The InChIKey is DEKPEZYBYZEJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-5-7-25(17-29(34)35-6-2)23-12-14-28(15-13-23)36-19-27-16-26(18-33-30(27)31-20-32-33)24-10-8-22(9-11-24)21(3)4/h8-16,18,20-21,25H,6,17,19H2,1-4H3.
What are the key properties of ethyl 3-[4-[[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate?
ethyl 3-[4-[[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate has a molecular weight of 481.60 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 118225179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).