3-[5-[(1-methylimidazol-2-yl)methyl]-1H-1,2,4-triazol-3-yl]piperidine

C12H18N6 — CID 82568432

IUPAC3-[5-[(1-methylimidazol-2-yl)methyl]-1H-1,2,4-triazol-3-yl]piperidine
SMILESCn1ccnc1Cc1nc(C2CCCNC2)n[nH]1
InChIInChI=1S/C12H18N6/c1-18-6-5-14-11(18)7-10-15-12(17-16-10)9-3-2-4-13-8-9/h5-6,9,13H,2-4,7-8H2,1H3,(H,15,16,17)
InChIKeyAQNQKWFKNDWMKG-UHFFFAOYSA-N
MW246.32 g/mol
LogP0.60
Rot. Bonds3

About 3-[5-[(1-methylimidazol-2-yl)methyl]-1H-1,2,4-triazol-3-yl]piperidine

3-[5-[(1-methylimidazol-2-yl)methyl]-1H-1,2,4-triazol-3-yl]piperidine (PubChem CID 82568432) has the molecular formula C12H18N6 and a molecular weight of 246.32 g/mol. Its IUPAC name is 3-[5-[(1-methylimidazol-2-yl)methyl]-1H-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name3-[5-[(1-methylimidazol-2-yl)methyl]-1H-1,2,4-triazol-3-yl]piperidine
PubChem CID82568432
Molecular FormulaC12H18N6
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC Name3-[5-[(1-methylimidazol-2-yl)methyl]-1H-1,2,4-triazol-3-yl]piperidine
SMILESCn1ccnc1Cc1nc(C2CCCNC2)n[nH]1
InChIInChI=1S/C12H18N6/c1-18-6-5-14-11(18)7-10-15-12(17-16-10)9-3-2-4-13-8-9/h5-6,9,13H,2-4,7-8H2,1H3,(H,15,16,17)
InChIKeyAQNQKWFKNDWMKG-UHFFFAOYSA-N
XLogP0.60
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-methylimidazol-2-yl)methyl]-6-[(3S)-piperidin-3-yl]pyridine-2-carboxamide
CID 95825901
2-(1-methylimidazol-2-yl)-1-piperidin-3-ylethanone
CID 116548056
1-(1-methylimidazol-2-yl)-2-piperidin-3-ylpropan-2-ol
CID 79743754
3-[2-fluoro-1-(1-methylimidazol-2-yl)propan-2-yl]piperidine
CID 112564988
2-[(3R)-piperidin-3-yl]pyrimidine
CID 86328129
3-(5-methyl-1H-1,2,4-triazol-3-yl)azepane
CID 84657592
N,1-dimethyl-N-(piperidin-3-ylmethyl)imidazol-2-amine
CID 106642829
N-ethyl-2-(1-methylimidazol-2-yl)-N-(piperidin-3-ylmethyl)ethanamine
CID 106638427
4-(5-methylfuran-2-yl)-2-piperidin-3-ylpyrimidine
CID 116898890
2-cyclopropyl-6-[(1-methylimidazol-2-yl)methyl]pyrimidin-4-amine
CID 80952718
2-phenyl-N-[[3-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 125451126
1-methyl-2-[(5-pyrrolidin-3-ylimidazol-1-yl)methyl]imidazole
CID 114720604

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1-methylimidazol-2-yl)methyl]-1H-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 3-[5-[(1-methylimidazol-2-yl)methyl]-1H-1,2,4-triazol-3-yl]piperidine (CID 82568432) is 3-[5-[(1-methylimidazol-2-yl)methyl]-1H-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 3-[5-[(1-methylimidazol-2-yl)methyl]-1H-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 3-[5-[(1-methylimidazol-2-yl)methyl]-1H-1,2,4-triazol-3-yl]piperidine is Cn1ccnc1Cc1nc(C2CCCNC2)n[nH]1.
What is the InChIKey of 3-[5-[(1-methylimidazol-2-yl)methyl]-1H-1,2,4-triazol-3-yl]piperidine?
The InChIKey is AQNQKWFKNDWMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6/c1-18-6-5-14-11(18)7-10-15-12(17-16-10)9-3-2-4-13-8-9/h5-6,9,13H,2-4,7-8H2,1H3,(H,15,16,17).
What are the key properties of 3-[5-[(1-methylimidazol-2-yl)methyl]-1H-1,2,4-triazol-3-yl]piperidine?
3-[5-[(1-methylimidazol-2-yl)methyl]-1H-1,2,4-triazol-3-yl]piperidine has a molecular weight of 246.32 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1-methylimidazol-2-yl)methyl]-1H-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 82568432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).