4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine

C18H27N7O — CID 72910728

IUPAC4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESc1ncn(Cc2nnc(C3CCN(C4CCOCC4)CC3)n2C2CC2)n1
InChIInChI=1S/C18H27N7O/c1-2-16(1)25-17(11-24-13-19-12-20-24)21-22-18(25)14-3-7-23(8-4-14)15-5-9-26-10-6-15/h12-16H,1-11H2
InChIKeyJQNWSFZFEFIRPL-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.61
Rot. Bonds5

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

4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (PubChem CID 72910728) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
PubChem CID72910728
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESc1ncn(Cc2nnc(C3CCN(C4CCOCC4)CC3)n2C2CC2)n1
InChIInChI=1S/C18H27N7O/c1-2-16(1)25-17(11-24-13-19-12-20-24)21-22-18(25)14-3-7-23(8-4-14)15-5-9-26-10-6-15/h12-16H,1-11H2
InChIKeyJQNWSFZFEFIRPL-UHFFFAOYSA-N
XLogP1.61
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The IUPAC name of 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (CID 72910728) is 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine.
What is the SMILES notation for 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The canonical SMILES for 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine is c1ncn(Cc2nnc(C3CCN(C4CCOCC4)CC3)n2C2CC2)n1.
What is the InChIKey of 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The InChIKey is JQNWSFZFEFIRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O/c1-2-16(1)25-17(11-24-13-19-12-20-24)21-22-18(25)14-3-7-23(8-4-14)15-5-9-26-10-6-15/h12-16H,1-11H2.
What are the key properties of 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine has a molecular weight of 357.46 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine is sourced from PubChem (CID 72910728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).