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

C18H28N6O — CID 72842902

IUPAC4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESCc1nccn1Cc1nnc(C2CCN(C3CCOCC3)CC2)n1C
InChIInChI=1S/C18H28N6O/c1-14-19-7-10-24(14)13-17-20-21-18(22(17)2)15-3-8-23(9-4-15)16-5-11-25-12-6-16/h7,10,15-16H,3-6,8-9,11-13H2,1-2H3
InChIKeyQGIVYQXHKUXVQP-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.73
Rot. Bonds4

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

4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (PubChem CID 72842902) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
PubChem CID72842902
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESCc1nccn1Cc1nnc(C2CCN(C3CCOCC3)CC2)n1C
InChIInChI=1S/C18H28N6O/c1-14-19-7-10-24(14)13-17-20-21-18(22(17)2)15-3-8-23(9-4-15)16-5-11-25-12-6-16/h7,10,15-16H,3-6,8-9,11-13H2,1-2H3
InChIKeyQGIVYQXHKUXVQP-UHFFFAOYSA-N
XLogP1.73
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The IUPAC name of 4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (CID 72842902) is 4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine.
What is the SMILES notation for 4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The canonical SMILES for 4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine is Cc1nccn1Cc1nnc(C2CCN(C3CCOCC3)CC2)n1C.
What is the InChIKey of 4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The InChIKey is QGIVYQXHKUXVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-14-19-7-10-24(14)13-17-20-21-18(22(17)2)15-3-8-23(9-4-15)16-5-11-25-12-6-16/h7,10,15-16H,3-6,8-9,11-13H2,1-2H3.
What are the key properties of 4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine has a molecular weight of 344.46 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine is sourced from PubChem (CID 72842902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).