2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine

C28H32N4O4 — CID 59589891

IUPAC2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOc1cc(-c2cccc3nc(Cc4ccc(OCCN5CCCC5)cc4)nn23)cc(OC)c1OC
InChIInChI=1S/C28H32N4O4/c1-33-24-18-21(19-25(34-2)28(24)35-3)23-7-6-8-27-29-26(30-32(23)27)17-20-9-11-22(12-10-20)36-16-15-31-13-4-5-14-31/h6-12,18-19H,4-5,13-17H2,1-3H3
InChIKeyIBMWGTSCDAHVMO-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.49
Rot. Bonds10

About 2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine

2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 59589891) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID59589891
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine
SMILESCOc1cc(-c2cccc3nc(Cc4ccc(OCCN5CCCC5)cc4)nn23)cc(OC)c1OC
InChIInChI=1S/C28H32N4O4/c1-33-24-18-21(19-25(34-2)28(24)35-3)23-7-6-8-27-29-26(30-32(23)27)17-20-9-11-22(12-10-20)36-16-15-31-13-4-5-14-31/h6-12,18-19H,4-5,13-17H2,1-3H3
InChIKeyIBMWGTSCDAHVMO-UHFFFAOYSA-N
XLogP4.49
TPSA70.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 42647289
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Pyrazolo[1,5-a]-1,3,5-triazine, 12-28
CID 42618190
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CID 42618204
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CID 6623116
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Pyrazolo(1,5-a)pyrimidin-7-amine, 3-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-2,5-dimethyl-N-propyl-
CID 9865624

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine (CID 59589891) is 2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine is COc1cc(-c2cccc3nc(Cc4ccc(OCCN5CCCC5)cc4)nn23)cc(OC)c1OC.
What is the InChIKey of 2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is IBMWGTSCDAHVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-33-24-18-21(19-25(34-2)28(24)35-3)23-7-6-8-27-29-26(30-32(23)27)17-20-9-11-22(12-10-20)36-16-15-31-13-4-5-14-31/h6-12,18-19H,4-5,13-17H2,1-3H3.
What are the key properties of 2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine?
2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 488.59 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-5-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 59589891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).