3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine

C14H18N4 — CID 117358223

IUPAC3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine
SMILESc1ccc(-n2cncn2)c(CC2CCCNC2)c1
InChIInChI=1S/C14H18N4/c1-2-6-14(18-11-16-10-17-18)13(5-1)8-12-4-3-7-15-9-12/h1-2,5-6,10-12,15H,3-4,7-9H2
InChIKeyROTIBVFHLGNIBH-UHFFFAOYSA-N
MW242.33 g/mol
LogP1.81
Rot. Bonds3

About 3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine

3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine (PubChem CID 117358223) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine
PubChem CID117358223
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine
SMILESc1ccc(-n2cncn2)c(CC2CCCNC2)c1
InChIInChI=1S/C14H18N4/c1-2-6-14(18-11-16-10-17-18)13(5-1)8-12-4-3-7-15-9-12/h1-2,5-6,10-12,15H,3-4,7-9H2
InChIKeyROTIBVFHLGNIBH-UHFFFAOYSA-N
XLogP1.81
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-[(3S)-piperidin-3-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-4-amine
CID 95222647
3-[(2-methoxyphenyl)methyl]piperidine
CID 5005916
N-[2-(1,2,4-triazol-1-yl)phenyl]pyrrolidin-3-amine
CID 79730381
1-[2-(piperidin-3-ylmethyl)phenyl]piperazine-2,5-dione
CID 117463837
2-methyl-1-[2-(piperidin-3-ylmethyl)phenyl]pyrazolidin-3-one
CID 117436462
N,N-dimethyl-1-[2-(piperidin-3-ylmethyl)phenyl]methanamine
CID 84795677
3-[(2,3-dichlorophenyl)methyl]piperidine
CID 91178565
2-[[(3S)-piperidin-3-yl]methyl]benzamide
CID 154457528
2-(piperidin-3-ylmethyl)benzoic acid
CID 84786861
3-[[2-(1-methylazetidin-3-yl)phenyl]methyl]piperidine
CID 117363445
2-[2-(piperidin-3-ylmethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 117363142
3-[(2,3-dimethylphenyl)methyl]piperidine
CID 62548706

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine?
The IUPAC name of 3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine (CID 117358223) is 3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine.
What is the SMILES notation for 3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine?
The canonical SMILES for 3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine is c1ccc(-n2cncn2)c(CC2CCCNC2)c1.
What is the InChIKey of 3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine?
The InChIKey is ROTIBVFHLGNIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-2-6-14(18-11-16-10-17-18)13(5-1)8-12-4-3-7-15-9-12/h1-2,5-6,10-12,15H,3-4,7-9H2.
What are the key properties of 3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine?
3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine has a molecular weight of 242.33 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine is sourced from PubChem (CID 117358223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).