4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile

C16H19N5 — CID 95609800

IUPAC4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC[C@@H]2Cn2cncn2)cc1
InChIInChI=1S/C16H19N5/c17-9-14-4-6-15(7-5-14)10-20-8-2-1-3-16(20)11-21-13-18-12-19-21/h4-7,12-13,16H,1-3,8,10-11H2/t16-/m1/s1
InChIKeyQMCMHJJIPKNARW-MRXNPFEDSA-N
MW281.36 g/mol
LogP2.20
Rot. Bonds4

About 4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile

4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 95609800) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID95609800
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC[C@@H]2Cn2cncn2)cc1
InChIInChI=1S/C16H19N5/c17-9-14-4-6-15(7-5-14)10-20-8-2-1-3-16(20)11-21-13-18-12-19-21/h4-7,12-13,16H,1-3,8,10-11H2/t16-/m1/s1
InChIKeyQMCMHJJIPKNARW-MRXNPFEDSA-N
XLogP2.20
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)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

4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzamide
CID 95323908
4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86319149
6-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 95305714
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)piperidine
CID 56781108
4-[(2-aminopiperidin-1-yl)methyl]benzonitrile
CID 160592003
2-benzyl-5-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 56780662
2-methyl-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 95291938
6-chloro-2-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 56780613
2-(4-fluorophenyl)-5-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95609789
4-[[2-[(6-oxo-3-pyridin-4-ylpyridazin-1-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile
CID 126926126
2-cyclopentyl-4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 95610006
4-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]benzonitrile
CID 52747724

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile (CID 95609800) is 4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCC[C@@H]2Cn2cncn2)cc1.
What is the InChIKey of 4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is QMCMHJJIPKNARW-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H19N5/c17-9-14-4-6-15(7-5-14)10-20-8-2-1-3-16(20)11-21-13-18-12-19-21/h4-7,12-13,16H,1-3,8,10-11H2/t16-/m1/s1.
What are the key properties of 4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile?
4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 95609800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).