2-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)aniline

C22H21N5O2 — CID 10452797

IUPAC2-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)aniline
SMILESCOc1ccc(-c2n[nH]c(-c3ccccc3NCc3ccncc3)n2)cc1OC
InChIInChI=1S/C22H21N5O2/c1-28-19-8-7-16(13-20(19)29-2)21-25-22(27-26-21)17-5-3-4-6-18(17)24-14-15-9-11-23-12-10-15/h3-13,24H,14H2,1-2H3,(H,25,26,27)
InChIKeyBKSCYJKRPZRSJS-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.16
Rot. Bonds7

About 2-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)aniline

2-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)aniline (PubChem CID 10452797) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)aniline
PubChem CID10452797
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)aniline
SMILESCOc1ccc(-c2n[nH]c(-c3ccccc3NCc3ccncc3)n2)cc1OC
InChIInChI=1S/C22H21N5O2/c1-28-19-8-7-16(13-20(19)29-2)21-25-22(27-26-21)17-5-3-4-6-18(17)24-14-15-9-11-23-12-10-15/h3-13,24H,14H2,1-2H3,(H,25,26,27)
InChIKeyBKSCYJKRPZRSJS-UHFFFAOYSA-N
XLogP4.16
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
CID 10432894
3-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-1-methylindole
CID 53342024
5-fluoro-2-methoxy-N-(pyridin-4-ylmethyl)aniline
CID 82539421
3-(3,4-dimethoxyphenyl)-5-methyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 118255771
3-methoxy-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-4-propan-2-yloxybenzamide
CID 55833867
2-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-N-(1H-indazol-6-ylmethyl)aniline
CID 91871296
N-methyl-2-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 61354389
7-(3,4-dimethoxyphenyl)-3-methyl-N-(pyridin-4-ylmethyl)-4H-pyrido[4,3-d]pyrimidin-5-amine
CID 68629122
N-[2-[3-[3-[5-(2-acetamidophenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl]acetamide
CID 118529738
3-(3,4-dimethylphenyl)-5-[2-(methoxymethyl)phenyl]-1H-1,2,4-triazole
CID 20715188
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyaniline
CID 55409486
3-(3-bromo-4-methoxyphenyl)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 62732639

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)aniline?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)aniline (CID 10452797) is 2-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)aniline.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)aniline?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)aniline is COc1ccc(-c2n[nH]c(-c3ccccc3NCc3ccncc3)n2)cc1OC.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)aniline?
The InChIKey is BKSCYJKRPZRSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-28-19-8-7-16(13-20(19)29-2)21-25-22(27-26-21)17-5-3-4-6-18(17)24-14-15-9-11-23-12-10-15/h3-13,24H,14H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)aniline?
2-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)aniline has a molecular weight of 387.44 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)aniline is sourced from PubChem (CID 10452797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).