N-[[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline

C21H22N6 — CID 167828360

IUPACN-[[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCc1ccc(-n2cc(CNc3ccccc3Cn3cncn3)c(C)n2)cc1
InChIInChI=1S/C21H22N6/c1-16-7-9-20(10-8-16)27-13-19(17(2)25-27)11-23-21-6-4-3-5-18(21)12-26-15-22-14-24-26/h3-10,13-15,23H,11-12H2,1-2H3
InChIKeyDPKUDWHLBCJKNF-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.74
Rot. Bonds6

About N-[[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline

N-[[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 167828360) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is N-[[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID167828360
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC NameN-[[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCc1ccc(-n2cc(CNc3ccccc3Cn3cncn3)c(C)n2)cc1
InChIInChI=1S/C21H22N6/c1-16-7-9-20(10-8-16)27-13-19(17(2)25-27)11-23-21-6-4-3-5-18(21)12-26-15-22-14-24-26/h3-10,13-15,23H,11-12H2,1-2H3
InChIKeyDPKUDWHLBCJKNF-UHFFFAOYSA-N
XLogP3.74
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(7-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline
CID 99595109
N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 62447936
N-[(2-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43426538
3-(2,4-dimethylphenyl)-1-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55619283
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methylaniline
CID 19626104
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55621146
1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673355
N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-2-morpholin-4-ylpyridin-3-amine
CID 75388335
4-methyl-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
CID 53474364
2,5-dimethyl-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-1,2,4-triazol-3-amine
CID 86795197
5-bromo-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyridin-2-amine
CID 75372883

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of N-[[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline (CID 167828360) is N-[[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for N-[[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for N-[[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline is Cc1ccc(-n2cc(CNc3ccccc3Cn3cncn3)c(C)n2)cc1.
What is the InChIKey of N-[[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is DPKUDWHLBCJKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c1-16-7-9-20(10-8-16)27-13-19(17(2)25-27)11-23-21-6-4-3-5-18(21)12-26-15-22-14-24-26/h3-10,13-15,23H,11-12H2,1-2H3.
What are the key properties of N-[[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline?
N-[[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 358.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 167828360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).