1-[4-[5-[2-(2-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine

C25H28N4O — CID 159548471

IUPAC1-[4-[5-[2-(2-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine
SMILESCOc1ccc(C)cc1CCc1ccc(-c2ccc(CN(C)C)cc2)c2nncn12
InChIInChI=1S/C25H28N4O/c1-18-5-14-24(30-4)21(15-18)10-11-22-12-13-23(25-27-26-17-29(22)25)20-8-6-19(7-9-20)16-28(2)3/h5-9,12-15,17H,10-11,16H2,1-4H3
InChIKeyZADINXKMOOHUSY-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.56
Rot. Bonds7

About 1-[4-[5-[2-(2-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine

1-[4-[5-[2-(2-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine (PubChem CID 159548471) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[4-[5-[2-(2-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[5-[2-(2-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine
PubChem CID159548471
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name1-[4-[5-[2-(2-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine
SMILESCOc1ccc(C)cc1CCc1ccc(-c2ccc(CN(C)C)cc2)c2nncn12
InChIInChI=1S/C25H28N4O/c1-18-5-14-24(30-4)21(15-18)10-11-22-12-13-23(25-27-26-17-29(22)25)20-8-6-19(7-9-20)16-28(2)3/h5-9,12-15,17H,10-11,16H2,1-4H3
InChIKeyZADINXKMOOHUSY-UHFFFAOYSA-N
XLogP4.56
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[5-[2-(3-methoxy-4-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine
CID 157294377
5-[2-(2-fluoro-6-methoxy-3-methylphenyl)ethyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 159136166
2-[5-[5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]ethanol
CID 147902787
8-[4-[(dimethylamino)methyl]-3,5-difluorophenyl]-N-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
CID 138742207
5-[2-(2-fluoro-6-methoxyphenyl)ethyl]-8-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(3-fluoro-2-methoxyphenyl)ethyl]-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(3-fluoro-2-methoxyphenyl)ethyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxy-5-methylphenyl)ethyl]-8-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[2-(2-methoxy-4-methylphenyl)ethyl]-8-(6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 159364887
1-[4-[1-(3,4-dimethoxyphenyl)-5-(7-methylimidazo[1,2-a]pyridin-3-yl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine
CID 167965768
1-[2-(4-methoxy-3-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N,N-dimethylmethanamine
CID 39145993
2-[(2-methoxy-5-methylphenyl)methyl]-5-(4-methylphenyl)tetrazole
CID 7630474
(2-methoxy-5-methylphenyl)methyl-methylcarbamic acid
CID 115170937
(2-methoxy-5-methylphenyl)methyl-trimethylsilane
CID 141465677
[2-methoxy-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]methanamine
CID 65341080
1-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylmethanamine
CID 142063671

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-(2-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[5-[2-(2-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine (CID 159548471) is 1-[4-[5-[2-(2-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[5-[2-(2-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[5-[2-(2-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine is COc1ccc(C)cc1CCc1ccc(-c2ccc(CN(C)C)cc2)c2nncn12.
What is the InChIKey of 1-[4-[5-[2-(2-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine?
The InChIKey is ZADINXKMOOHUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-18-5-14-24(30-4)21(15-18)10-11-22-12-13-23(25-27-26-17-29(22)25)20-8-6-19(7-9-20)16-28(2)3/h5-9,12-15,17H,10-11,16H2,1-4H3.
What are the key properties of 1-[4-[5-[2-(2-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine?
1-[4-[5-[2-(2-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine has a molecular weight of 400.53 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2-(2-methoxy-5-methylphenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 159548471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).