N-benzyl-3-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N-methylpropan-1-amine

C31H32N4O — CID 157056823

IUPACN-benzyl-3-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N-methylpropan-1-amine
SMILESCOc1ccc(-c2cccc3nc(Cc4ccc(CCCN(C)Cc5ccccc5)cc4)nn23)cc1
InChIInChI=1S/C31H32N4O/c1-34(23-26-8-4-3-5-9-26)21-7-10-24-13-15-25(16-14-24)22-30-32-31-12-6-11-29(35(31)33-30)27-17-19-28(36-2)20-18-27/h3-6,8-9,11-20H,7,10,21-23H2,1-2H3
InChIKeyOCWCYDIGUBQNKR-UHFFFAOYSA-N
MW476.62 g/mol
LogP6.06
Rot. Bonds10

About N-benzyl-3-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N-methylpropan-1-amine

N-benzyl-3-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N-methylpropan-1-amine (PubChem CID 157056823) has the molecular formula C31H32N4O and a molecular weight of 476.62 g/mol. Its IUPAC name is N-benzyl-3-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N-methylpropan-1-amine
PubChem CID157056823
Molecular FormulaC31H32N4O
Molecular Weight476.62 g/mol
Exact Mass476.26
IUPAC NameN-benzyl-3-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N-methylpropan-1-amine
SMILESCOc1ccc(-c2cccc3nc(Cc4ccc(CCCN(C)Cc5ccccc5)cc4)nn23)cc1
InChIInChI=1S/C31H32N4O/c1-34(23-26-8-4-3-5-9-26)21-7-10-24-13-15-25(16-14-24)22-30-32-31-12-6-11-29(35(31)33-30)27-17-19-28(36-2)20-18-27/h3-6,8-9,11-20H,7,10,21-23H2,1-2H3
InChIKeyOCWCYDIGUBQNKR-UHFFFAOYSA-N
XLogP6.06
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N-methylethanamine
CID 59589871
N-[2-(dimethylamino)ethyl]-2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]acetamide
CID 59589600
3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N,N-dimethylpropan-1-amine
CID 59590060
2-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenoxy]-N-(pyridin-2-ylmethyl)ethanamine
CID 59589581
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
5-(4-methoxyphenyl)-2-(2-methylidenebutyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 159664615
5-[1-[(3-methoxyphenyl)methylsulfonyl]pyrazol-4-yl]-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 159926023
2-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]-5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 59589555
5-(3-phenylphenyl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 161334048
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-benzyl-6-methoxy-[1,2,4]triazolo[1,5-a]pyridine
CID 117130281

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N-methylpropan-1-amine?
The IUPAC name of 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) is N-benzyl-3-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N-methylpropan-1-amine.
What is the SMILES notation for N-benzyl-3-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N-methylpropan-1-amine?
The canonical SMILES for N-benzyl-3-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N-methylpropan-1-amine is COc1ccc(-c2cccc3nc(Cc4ccc(CCCN(C)Cc5ccccc5)cc4)nn23)cc1.
What is the InChIKey of N-benzyl-3-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N-methylpropan-1-amine?
The InChIKey is OCWCYDIGUBQNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O/c1-34(23-26-8-4-3-5-9-26)21-7-10-24-13-15-25(16-14-24)22-30-32-31-12-6-11-29(35(31)33-30)27-17-19-28(36-2)20-18-27/h3-6,8-9,11-20H,7,10,21-23H2,1-2H3.
What are the key properties of N-benzyl-3-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N-methylpropan-1-amine?
N-benzyl-3-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N-methylpropan-1-amine has a molecular weight of 476.62 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]-N-methylpropan-1-amine is sourced from PubChem (CID 157056823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).