4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-ol

C17H28N6O — CID 72850986

IUPAC4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-ol
SMILESCc1nccn1Cc1nnc(C2CCN(CCCCO)CC2)n1C
InChIInChI=1S/C17H28N6O/c1-14-18-7-11-23(14)13-16-19-20-17(21(16)2)15-5-9-22(10-6-15)8-3-4-12-24/h7,11,15,24H,3-6,8-10,12-13H2,1-2H3
InChIKeyXIKSHRCTYGPKGT-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.32
Rot. Bonds7

About 4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-ol

4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-ol (PubChem CID 72850986) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-ol.

Molecular Properties

Compound Name4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-ol
PubChem CID72850986
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-ol
SMILESCc1nccn1Cc1nnc(C2CCN(CCCCO)CC2)n1C
InChIInChI=1S/C17H28N6O/c1-14-18-7-11-23(14)13-16-19-20-17(21(16)2)15-5-9-22(10-6-15)8-3-4-12-24/h7,11,15,24H,3-6,8-10,12-13H2,1-2H3
InChIKeyXIKSHRCTYGPKGT-UHFFFAOYSA-N
XLogP1.32
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-ol with MolForge

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Related Compounds

methyl 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70738536
[(3R*,4R*)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70755500
isopropyl 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70757583
{(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methanol
CID 70781451
[1-({(3R*,4R*)-4-(hydroxymethyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)piperidin-4-yl]methanol
CID 72861188
2-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol
CID 72881974
1-(2,2-dimethylpropyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
CID 72905756
4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2,2-dimethylpropyl)piperidine
CID 72912276
4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(tetrahydro-2H-pyran-4-yl)piperidine
CID 72920454
1-(cyclobutylmethyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
CID 72927968
2-[3-methyl-5-[(1S)-1-(2-propan-2-ylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]ethanol
CID 97453307
4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(4,4,4-trifluorobutyl)piperidine
CID 72851679

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-ol?
The IUPAC name of 4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-ol (CID 72850986) is 4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-ol.
What is the SMILES notation for 4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-ol?
The canonical SMILES for 4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-ol is Cc1nccn1Cc1nnc(C2CCN(CCCCO)CC2)n1C.
What is the InChIKey of 4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-ol?
The InChIKey is XIKSHRCTYGPKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O/c1-14-18-7-11-23(14)13-16-19-20-17(21(16)2)15-5-9-22(10-6-15)8-3-4-12-24/h7,11,15,24H,3-6,8-10,12-13H2,1-2H3.
What are the key properties of 4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-ol?
4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-ol has a molecular weight of 332.45 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-ol is sourced from PubChem (CID 72850986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).