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

C20H28N6 — CID 70782885

IUPAC3-[[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCCn1c(CN(C)C)nnc1C1CCN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C20H28N6/c1-4-26-19(15-24(2)3)22-23-20(26)18-8-10-25(11-9-18)14-17-7-5-6-16(12-17)13-21/h5-7,12,18H,4,8-11,14-15H2,1-3H3
InChIKeyHTSLVPACJVNTKP-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.61
Rot. Bonds6

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

3-[[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 70782885) has the molecular formula C20H28N6 and a molecular weight of 352.49 g/mol. Its IUPAC name is 3-[[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
PubChem CID70782885
Molecular FormulaC20H28N6
Molecular Weight352.49 g/mol
Exact Mass352.24
IUPAC Name3-[[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCCn1c(CN(C)C)nnc1C1CCN(Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C20H28N6/c1-4-26-19(15-24(2)3)22-23-20(26)18-8-10-25(11-9-18)14-17-7-5-6-16(12-17)13-21/h5-7,12,18H,4,8-11,14-15H2,1-3H3
InChIKeyHTSLVPACJVNTKP-UHFFFAOYSA-N
XLogP2.61
TPSA60.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[5-[(dimethylamino)methyl]-4-ethyl-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

3-[(4-Benzyl-piperidin-1-yl)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 645425
1-[[5-(4-Tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 154929621
1-[[5-(4-Tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-methylpiperazine
CID 154929877
6-[4-(4-Fluorobenzyl)piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro[1,2,4]triazolo[4,3-b]pyridazine
CID 46893453
(1R,3s,5S)-8-benzyl-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
CID 11416092
3-[(1-tert-Butyl-1H-tetrazol-5-yl)-(hexahydro-pyrrolo[1,2-a]pyrazin-2-yl)-methyl]-benzonitrile
CID 648441
3-[(Benzyl-ethyl-amino)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 652657
3-[(4-Cyclohexyl-piperazin-1-yl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 649382
3-[(4-Benzyl-piperidin-1-yl)-(1-cyclopentyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 3229173
4-Benzyl-3-(2-methylpropyl)-1,2,4-triazole
CID 155527338
4-[(1-Benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 155582998
4-[(4-Methylpiperazin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]benzonitrile
CID 164930545

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile (CID 70782885) is 3-[[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile is CCn1c(CN(C)C)nnc1C1CCN(Cc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is HTSLVPACJVNTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6/c1-4-26-19(15-24(2)3)22-23-20(26)18-8-10-25(11-9-18)14-17-7-5-6-16(12-17)13-21/h5-7,12,18H,4,8-11,14-15H2,1-3H3.
What are the key properties of 3-[[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile?
3-[[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 352.49 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 70782885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).