ethyl 3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]butanoate

C30H35N3O5 — CID 131969830

IUPACethyl 3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]butanoate
SMILESCCOC(=O)CC(C)c1ccc(OCc2ccc3nc(-c4ccc(OCCC(C)(C)O)cc4)nn3c2)cc1
InChIInChI=1S/C30H35N3O5/c1-5-36-28(34)18-21(2)23-7-11-26(12-8-23)38-20-22-6-15-27-31-29(32-33(27)19-22)24-9-13-25(14-10-24)37-17-16-30(3,4)35/h6-15,19,21,35H,5,16-18,20H2,1-4H3
InChIKeyBAHHEWZXNOVAEK-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.57
Rot. Bonds12

About ethyl 3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]butanoate

ethyl 3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]butanoate (PubChem CID 131969830) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is ethyl 3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]butanoate
PubChem CID131969830
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC Nameethyl 3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]butanoate
SMILESCCOC(=O)CC(C)c1ccc(OCc2ccc3nc(-c4ccc(OCCC(C)(C)O)cc4)nn3c2)cc1
InChIInChI=1S/C30H35N3O5/c1-5-36-28(34)18-21(2)23-7-11-26(12-8-23)38-20-22-6-15-27-31-29(32-33(27)19-22)24-9-13-25(14-10-24)37-17-16-30(3,4)35/h6-15,19,21,35H,5,16-18,20H2,1-4H3
InChIKeyBAHHEWZXNOVAEK-UHFFFAOYSA-N
XLogP5.57
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (3S)-3-[4-[[2-(4-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate
CID 136992561
4-[6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]benzonitrile
CID 152642655
(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
ethyl 3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]butanoate
CID 90439624
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
ethyl (3R)-3-[4-(methylsulfonyloxymethyl)phenyl]butanoate
CID 87773070
3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)butanoic acid
CID 83836917
2-methyl-4-(4-phenylmethoxyphenoxy)butan-2-ol
CID 79353304
ethyl (3R)-3-[4-[[8-(4-cyanophenyl)-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate
CID 122695790
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
ethyl 3-[4-[[4-(1-fluoroethyl)phenyl]methoxy]phenyl]propanoate
CID 130351126
ethyl 3-methyl-4-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
CID 126619164

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]butanoate?
The IUPAC name of 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) is ethyl 3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]butanoate.
What is the SMILES notation for ethyl 3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]butanoate?
The canonical SMILES for ethyl 3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]butanoate is CCOC(=O)CC(C)c1ccc(OCc2ccc3nc(-c4ccc(OCCC(C)(C)O)cc4)nn3c2)cc1.
What is the InChIKey of ethyl 3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]butanoate?
The InChIKey is BAHHEWZXNOVAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-5-36-28(34)18-21(2)23-7-11-26(12-8-23)38-20-22-6-15-27-31-29(32-33(27)19-22)24-9-13-25(14-10-24)37-17-16-30(3,4)35/h6-15,19,21,35H,5,16-18,20H2,1-4H3.
What are the key properties of ethyl 3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]butanoate?
ethyl 3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]butanoate has a molecular weight of 517.63 g/mol, XLogP of 5.57, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]butanoate is sourced from PubChem (CID 131969830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).