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

C21H20BrN3O3 — CID 118225170

IUPACethyl (3S)-3-[4-[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OCC)c1ccc(OCc2cc(Br)cn3ncnc23)cc1
InChIInChI=1S/C21H20BrN3O3/c1-3-5-16(11-20(26)27-4-2)15-6-8-19(9-7-15)28-13-17-10-18(22)12-25-21(17)23-14-24-25/h6-10,12,14,16H,4,11,13H2,1-2H3/t16-/m0/s1
InChIKeyMDEGGXTYXVELRS-INIZCTEOSA-N
MW442.31 g/mol
LogP4.13
Rot. Bonds7

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

ethyl (3S)-3-[4-[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methoxy]phenyl]hex-4-ynoate (PubChem CID 118225170) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is ethyl (3S)-3-[4-[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methoxy]phenyl]hex-4-ynoate.

Molecular Properties

Compound Nameethyl (3S)-3-[4-[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methoxy]phenyl]hex-4-ynoate
PubChem CID118225170
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Nameethyl (3S)-3-[4-[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OCC)c1ccc(OCc2cc(Br)cn3ncnc23)cc1
InChIInChI=1S/C21H20BrN3O3/c1-3-5-16(11-20(26)27-4-2)15-6-8-19(9-7-15)28-13-17-10-18(22)12-25-21(17)23-14-24-25/h6-10,12,14,16H,4,11,13H2,1-2H3/t16-/m0/s1
InChIKeyMDEGGXTYXVELRS-INIZCTEOSA-N
XLogP4.13
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.13
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 (3S)-3-[4-[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methoxy]phenyl]hex-4-ynoate?
The IUPAC name of ethyl (3S)-3-[4-[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methoxy]phenyl]hex-4-ynoate (CID 118225170) is ethyl (3S)-3-[4-[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methoxy]phenyl]hex-4-ynoate.
What is the SMILES notation for ethyl (3S)-3-[4-[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methoxy]phenyl]hex-4-ynoate?
The canonical SMILES for ethyl (3S)-3-[4-[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methoxy]phenyl]hex-4-ynoate is CC#C[C@@H](CC(=O)OCC)c1ccc(OCc2cc(Br)cn3ncnc23)cc1.
What is the InChIKey of ethyl (3S)-3-[4-[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methoxy]phenyl]hex-4-ynoate?
The InChIKey is MDEGGXTYXVELRS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-3-5-16(11-20(26)27-4-2)15-6-8-19(9-7-15)28-13-17-10-18(22)12-25-21(17)23-14-24-25/h6-10,12,14,16H,4,11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl (3S)-3-[4-[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methoxy]phenyl]hex-4-ynoate?
ethyl (3S)-3-[4-[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methoxy]phenyl]hex-4-ynoate has a molecular weight of 442.31 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[4-[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 118225170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).