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

C18H26N8 — CID 72890372

IUPAC4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(1H-imidazol-5-ylmethyl)piperidine
SMILESCCn1c(Cn2ccnc2C)nnc1C1CCN(Cc2cnc[nH]2)CC1
InChIInChI=1S/C18H26N8/c1-3-26-17(12-25-9-6-20-14(25)2)22-23-18(26)15-4-7-24(8-5-15)11-16-10-19-13-21-16/h6,9-10,13,15H,3-5,7-8,11-12H2,1-2H3,(H,19,21)
InChIKeyFOSBDIMISZEKRL-UHFFFAOYSA-N
MW354.46 g/mol
LogP1.95
Rot. Bonds6

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

4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(1H-imidazol-5-ylmethyl)piperidine (PubChem CID 72890372) has the molecular formula C18H26N8 and a molecular weight of 354.46 g/mol. Its IUPAC name is 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(1H-imidazol-5-ylmethyl)piperidine.

Molecular Properties

Compound Name4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(1H-imidazol-5-ylmethyl)piperidine
PubChem CID72890372
Molecular FormulaC18H26N8
Molecular Weight354.46 g/mol
Exact Mass354.23
IUPAC Name4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(1H-imidazol-5-ylmethyl)piperidine
SMILESCCn1c(Cn2ccnc2C)nnc1C1CCN(Cc2cnc[nH]2)CC1
InChIInChI=1S/C18H26N8/c1-3-26-17(12-25-9-6-20-14(25)2)22-23-18(26)15-4-7-24(8-5-15)11-16-10-19-13-21-16/h6,9-10,13,15H,3-5,7-8,11-12H2,1-2H3,(H,19,21)
InChIKeyFOSBDIMISZEKRL-UHFFFAOYSA-N
XLogP1.95
TPSA80.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(1H-imidazol-5-ylmethyl)piperidine?
The IUPAC name of 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(1H-imidazol-5-ylmethyl)piperidine (CID 72890372) is 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(1H-imidazol-5-ylmethyl)piperidine.
What is the SMILES notation for 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(1H-imidazol-5-ylmethyl)piperidine?
The canonical SMILES for 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(1H-imidazol-5-ylmethyl)piperidine is CCn1c(Cn2ccnc2C)nnc1C1CCN(Cc2cnc[nH]2)CC1.
What is the InChIKey of 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(1H-imidazol-5-ylmethyl)piperidine?
The InChIKey is FOSBDIMISZEKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8/c1-3-26-17(12-25-9-6-20-14(25)2)22-23-18(26)15-4-7-24(8-5-15)11-16-10-19-13-21-16/h6,9-10,13,15H,3-5,7-8,11-12H2,1-2H3,(H,19,21).
What are the key properties of 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(1H-imidazol-5-ylmethyl)piperidine?
4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(1H-imidazol-5-ylmethyl)piperidine has a molecular weight of 354.46 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(1H-imidazol-5-ylmethyl)piperidine is sourced from PubChem (CID 72890372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).