5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methylbenzonitrile

C18H23N5O — CID 146143024

IUPAC5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methylbenzonitrile
SMILESCc1ccc(CN2CCCC(c3nnc(CO)n3C)C2)cc1C#N
InChIInChI=1S/C18H23N5O/c1-13-5-6-14(8-16(13)9-19)10-23-7-3-4-15(11-23)18-21-20-17(12-24)22(18)2/h5-6,8,15,24H,3-4,7,10-12H2,1-2H3
InChIKeyYPKPYBQFAROZDK-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.87
Rot. Bonds4

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

5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methylbenzonitrile (PubChem CID 146143024) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methylbenzonitrile
PubChem CID146143024
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methylbenzonitrile
SMILESCc1ccc(CN2CCCC(c3nnc(CO)n3C)C2)cc1C#N
InChIInChI=1S/C18H23N5O/c1-13-5-6-14(8-16(13)9-19)10-23-7-3-4-15(11-23)18-21-20-17(12-24)22(18)2/h5-6,8,15,24H,3-4,7,10-12H2,1-2H3
InChIKeyYPKPYBQFAROZDK-UHFFFAOYSA-N
XLogP1.87
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methylbenzonitrile 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

(3R)-1-[(4-methylphenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95874323
[4-methyl-5-[1-[(5-methylpyrazin-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanol
CID 134702676
(3S)-1-[(4-chlorophenyl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95867076
[4-methyl-5-[(3R)-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-3-yl]-1,2,4-triazol-3-yl]methanol
CID 124756495
1-[(2,5-dimethylphenyl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70752058
6-[[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]quinoline
CID 119075050
6-[[(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]quinoline
CID 126454219
[5-[(3S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 99949289
(3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 95895747
1-[[5-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 126426589
3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 131890979
1-[5-[(3R)-1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 95893994

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methylbenzonitrile?
The IUPAC name of 5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methylbenzonitrile (CID 146143024) is 5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methylbenzonitrile.
What is the SMILES notation for 5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methylbenzonitrile?
The canonical SMILES for 5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methylbenzonitrile is Cc1ccc(CN2CCCC(c3nnc(CO)n3C)C2)cc1C#N.
What is the InChIKey of 5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methylbenzonitrile?
The InChIKey is YPKPYBQFAROZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-13-5-6-14(8-16(13)9-19)10-23-7-3-4-15(11-23)18-21-20-17(12-24)22(18)2/h5-6,8,15,24H,3-4,7,10-12H2,1-2H3.
What are the key properties of 5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methylbenzonitrile?
5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methylbenzonitrile has a molecular weight of 325.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methylbenzonitrile is sourced from PubChem (CID 146143024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).