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

C27H25N3O4 — CID 136992561

IUPACethyl (3S)-3-[4-[[2-(4-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OCC)c1ccc(OCc2ccc3nc(-c4ccc(O)cc4)nn3c2)cc1
InChIInChI=1S/C27H25N3O4/c1-3-5-22(16-26(32)33-4-2)20-9-13-24(14-10-20)34-18-19-6-15-25-28-27(29-30(25)17-19)21-7-11-23(31)12-8-21/h6-15,17,22,31H,4,16,18H2,1-2H3/t22-/m0/s1
InChIKeyMFBACWNBHFWCFS-QFIPXVFZSA-N
MW455.51 g/mol
LogP4.74
Rot. Bonds8

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

ethyl (3S)-3-[4-[[2-(4-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate (PubChem CID 136992561) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is ethyl (3S)-3-[4-[[2-(4-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate.

Molecular Properties

Compound Nameethyl (3S)-3-[4-[[2-(4-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate
PubChem CID136992561
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Nameethyl (3S)-3-[4-[[2-(4-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate
SMILESCC#C[C@@H](CC(=O)OCC)c1ccc(OCc2ccc3nc(-c4ccc(O)cc4)nn3c2)cc1
InChIInChI=1S/C27H25N3O4/c1-3-5-22(16-26(32)33-4-2)20-9-13-24(14-10-20)34-18-19-6-15-25-28-27(29-30(25)17-19)21-7-11-23(31)12-8-21/h6-15,17,22,31H,4,16,18H2,1-2H3/t22-/m0/s1
InChIKeyMFBACWNBHFWCFS-QFIPXVFZSA-N
XLogP4.74
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[4-[[2-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 135397707
4-[6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]benzonitrile
CID 152642655
ethyl 3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]butanoate
CID 131969830
ethyl (3S)-3-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methoxy]phenyl]hex-4-ynoate
CID 140699239
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
ethyl (3S)-3-[4-[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methoxy]phenyl]hex-4-ynoate
CID 118225170
ethyl 3-[4-[[8-[2-(2-cyanopropan-2-yl)phenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate
CID 118225339
ethyl (3S)-3-(4-aminophenyl)hex-4-ynoate
CID 129379357
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
ethyl 3-[4-[[6-[4-(difluoromethoxy)-2-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate
CID 118225173
ethyl 2-[6-(4-hydroxyphenyl)imidazo[1,2-b]pyridazin-2-yl]acetate
CID 154659111
ethyl (3S)-3-[4-[[8-[4-(3-cyano-3-methylbutoxy)-2,6-dimethylphenyl]-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate
CID 118225330

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[4-[[2-(4-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate?
The IUPAC name of ethyl (3S)-3-[4-[[2-(4-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate (CID 136992561) is ethyl (3S)-3-[4-[[2-(4-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate.
What is the SMILES notation for ethyl (3S)-3-[4-[[2-(4-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate?
The canonical SMILES for ethyl (3S)-3-[4-[[2-(4-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate is CC#C[C@@H](CC(=O)OCC)c1ccc(OCc2ccc3nc(-c4ccc(O)cc4)nn3c2)cc1.
What is the InChIKey of ethyl (3S)-3-[4-[[2-(4-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate?
The InChIKey is MFBACWNBHFWCFS-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-3-5-22(16-26(32)33-4-2)20-9-13-24(14-10-20)34-18-19-6-15-25-28-27(29-30(25)17-19)21-7-11-23(31)12-8-21/h6-15,17,22,31H,4,16,18H2,1-2H3/t22-/m0/s1.
What are the key properties of ethyl (3S)-3-[4-[[2-(4-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate?
ethyl (3S)-3-[4-[[2-(4-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate has a molecular weight of 455.51 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[4-[[2-(4-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate is sourced from PubChem (CID 136992561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).