(3S)-3-[4-[[6-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid

C26H23N3O3 — CID 91824140

IUPAC(3S)-3-[4-[[6-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cc(-c3ccccc3C)cn3ncnc23)cc1
InChIInChI=1S/C26H23N3O3/c1-3-6-20(14-25(30)31)19-9-11-23(12-10-19)32-16-22-13-21(15-29-26(22)27-17-28-29)24-8-5-4-7-18(24)2/h4-5,7-13,15,17,20H,14,16H2,1-2H3,(H,30,31)/t20-/m0/s1
InChIKeyXYDMJJONRRENDU-FQEVSTJZSA-N
MW425.49 g/mol
LogP4.87
Rot. Bonds7

About (3S)-3-[4-[[6-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[6-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 91824140) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is (3S)-3-[4-[[6-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[6-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID91824140
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name(3S)-3-[4-[[6-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cc(-c3ccccc3C)cn3ncnc23)cc1
InChIInChI=1S/C26H23N3O3/c1-3-6-20(14-25(30)31)19-9-11-23(12-10-19)32-16-22-13-21(15-29-26(22)27-17-28-29)24-8-5-4-7-18(24)2/h4-5,7-13,15,17,20H,14,16H2,1-2H3,(H,30,31)/t20-/m0/s1
InChIKeyXYDMJJONRRENDU-FQEVSTJZSA-N
XLogP4.87
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3S)-3-[4-[[6-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[6-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid (CID 91824140) is (3S)-3-[4-[[6-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[6-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[6-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2cc(-c3ccccc3C)cn3ncnc23)cc1.
What is the InChIKey of (3S)-3-[4-[[6-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is XYDMJJONRRENDU-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-3-6-20(14-25(30)31)19-9-11-23(12-10-19)32-16-22-13-21(15-29-26(22)27-17-28-29)24-8-5-4-7-18(24)2/h4-5,7-13,15,17,20H,14,16H2,1-2H3,(H,30,31)/t20-/m0/s1.
What are the key properties of (3S)-3-[4-[[6-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[6-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 425.49 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[6-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 91824140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).