N-benzyl-2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N-methylethanamine

C30H30N4O2 — CID 59589871

IUPACN-benzyl-2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N-methylethanamine
SMILESCOc1ccc(-c2cccc3nc(Cc4ccc(OCCN(C)Cc5ccccc5)cc4)nn23)cc1
InChIInChI=1S/C30H30N4O2/c1-33(22-24-7-4-3-5-8-24)19-20-36-27-15-11-23(12-16-27)21-29-31-30-10-6-9-28(34(30)32-29)25-13-17-26(35-2)18-14-25/h3-18H,19-22H2,1-2H3
InChIKeySYBFGYLQELCQRG-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.51
Rot. Bonds10

About N-benzyl-2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N-methylethanamine

N-benzyl-2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N-methylethanamine (PubChem CID 59589871) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is N-benzyl-2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N-methylethanamine.

Molecular Properties

Compound NameN-benzyl-2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N-methylethanamine
PubChem CID59589871
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC NameN-benzyl-2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N-methylethanamine
SMILESCOc1ccc(-c2cccc3nc(Cc4ccc(OCCN(C)Cc5ccccc5)cc4)nn23)cc1
InChIInChI=1S/C30H30N4O2/c1-33(22-24-7-4-3-5-8-24)19-20-36-27-15-11-23(12-16-27)21-29-31-30-10-6-9-28(34(30)32-29)25-13-17-26(35-2)18-14-25/h3-18H,19-22H2,1-2H3
InChIKeySYBFGYLQELCQRG-UHFFFAOYSA-N
XLogP5.51
TPSA51.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-3-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N-methylpropan-1-amine
CID 157056823
N-[2-(dimethylamino)ethyl]-2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]acetamide
CID 59589600
2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N-(pyridin-2-ylmethyl)ethanamine
CID 59589581
2-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N,N-dimethylethanamine
CID 59589792
N-[(4-methoxyphenyl)methyl]-4-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]aniline
CID 59589933
2-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 59589555
2-methoxy-N-[2-[4-[3-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]propyl]phenoxy]ethyl]ethanamine
CID 163584639
5-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 59589851
N',N'-diethyl-N-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]ethane-1,2-diamine
CID 59590127
2-[(4-methoxyphenyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 75465883
2-[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
CID 149372489
5-(4-methoxyphenyl)-2-(2-methylidenebutyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 159664615

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N-methylethanamine?
The IUPAC name of N-benzyl-2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N-methylethanamine (CID 59589871) is N-benzyl-2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N-methylethanamine.
What is the SMILES notation for N-benzyl-2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N-methylethanamine?
The canonical SMILES for N-benzyl-2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N-methylethanamine is COc1ccc(-c2cccc3nc(Cc4ccc(OCCN(C)Cc5ccccc5)cc4)nn23)cc1.
What is the InChIKey of N-benzyl-2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N-methylethanamine?
The InChIKey is SYBFGYLQELCQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-33(22-24-7-4-3-5-8-24)19-20-36-27-15-11-23(12-16-27)21-29-31-30-10-6-9-28(34(30)32-29)25-13-17-26(35-2)18-14-25/h3-18H,19-22H2,1-2H3.
What are the key properties of N-benzyl-2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N-methylethanamine?
N-benzyl-2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N-methylethanamine has a molecular weight of 478.60 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N-methylethanamine is sourced from PubChem (CID 59589871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).