2-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile

C19H26N6 — CID 70752800

IUPAC2-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCN(C)Cc1nnc(C2CCN(Cc3ccccc3C#N)CC2)n1C
InChIInChI=1S/C19H26N6/c1-23(2)14-18-21-22-19(24(18)3)15-8-10-25(11-9-15)13-17-7-5-4-6-16(17)12-20/h4-7,15H,8-11,13-14H2,1-3H3
InChIKeyXXQCRHLMFLXRLD-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.13
Rot. Bonds5

About 2-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile

2-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 70752800) has the molecular formula C19H26N6 and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
PubChem CID70752800
Molecular FormulaC19H26N6
Molecular Weight338.46 g/mol
Exact Mass338.22
IUPAC Name2-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCN(C)Cc1nnc(C2CCN(Cc3ccccc3C#N)CC2)n1C
InChIInChI=1S/C19H26N6/c1-23(2)14-18-21-22-19(24(18)3)15-8-10-25(11-9-15)13-17-7-5-4-6-16(17)12-20/h4-7,15H,8-11,13-14H2,1-3H3
InChIKeyXXQCRHLMFLXRLD-UHFFFAOYSA-N
XLogP2.13
TPSA60.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methyl-1H-pyrrole-3-carbonitrile
CID 70772024
N,N-dimethyl-1-[4-methyl-5-[1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methanamine
CID 70733045
2-[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine
CID 70732012
2-[methyl-[[4-methyl-5-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]amino]ethanol
CID 70783827
1-[(2-methylphenyl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72928742
1-[(2-ethylphenyl)methyl]-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70751340
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
1-[5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 70769582
4-[[5-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 72911931
1-[5-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 95869172
4-[[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
CID 72878939
2-[[methyl-(1-propylpiperidin-4-yl)amino]methyl]benzonitrile
CID 56785970

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile (CID 70752800) is 2-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile is CN(C)Cc1nnc(C2CCN(Cc3ccccc3C#N)CC2)n1C.
What is the InChIKey of 2-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is XXQCRHLMFLXRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6/c1-23(2)14-18-21-22-19(24(18)3)15-8-10-25(11-9-15)13-17-7-5-4-6-16(17)12-20/h4-7,15H,8-11,13-14H2,1-3H3.
What are the key properties of 2-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile?
2-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 338.46 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 70752800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).