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

C17H27N7O — CID 72848313

IUPAC4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C17H27N7O/c1-2-24-16(11-23-13-18-12-19-23)20-21-17(24)14-3-7-22(8-4-14)15-5-9-25-10-6-15/h12-15H,2-11H2,1H3
InChIKeyXWIPASPRVRRVJZ-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.30
Rot. Bonds5

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

4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (PubChem CID 72848313) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
PubChem CID72848313
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C17H27N7O/c1-2-24-16(11-23-13-18-12-19-23)20-21-17(24)14-3-7-22(8-4-14)15-5-9-25-10-6-15/h12-15H,2-11H2,1H3
InChIKeyXWIPASPRVRRVJZ-UHFFFAOYSA-N
XLogP1.30
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The IUPAC name of 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (CID 72848313) is 4-[4-ethyl-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-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The canonical SMILES for 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine is CCn1c(Cn2cncn2)nnc1C1CCN(C2CCOCC2)CC1.
What is the InChIKey of 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The InChIKey is XWIPASPRVRRVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O/c1-2-24-16(11-23-13-18-12-19-23)20-21-17(24)14-3-7-22(8-4-14)15-5-9-25-10-6-15/h12-15H,2-11H2,1H3.
What are the key properties of 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine has a molecular weight of 345.45 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine is sourced from PubChem (CID 72848313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).