4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-piperidin-4-ylpiperidine

C17H28N8 — CID 72849548

IUPAC4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-piperidin-4-ylpiperidine
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(C2CCNCC2)CC1
InChIInChI=1S/C17H28N8/c1-2-25-16(11-24-13-19-12-20-24)21-22-17(25)14-5-9-23(10-6-14)15-3-7-18-8-4-15/h12-15,18H,2-11H2,1H3
InChIKeyOWMGMLIOEXCNMG-UHFFFAOYSA-N
MW344.47 g/mol
LogP0.87
Rot. Bonds5

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

4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-piperidin-4-ylpiperidine (PubChem CID 72849548) has the molecular formula C17H28N8 and a molecular weight of 344.47 g/mol. Its IUPAC name is 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-piperidin-4-ylpiperidine.

Molecular Properties

Compound Name4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-piperidin-4-ylpiperidine
PubChem CID72849548
Molecular FormulaC17H28N8
Molecular Weight344.47 g/mol
Exact Mass344.24
IUPAC Name4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-piperidin-4-ylpiperidine
SMILESCCn1c(Cn2cncn2)nnc1C1CCN(C2CCNCC2)CC1
InChIInChI=1S/C17H28N8/c1-2-25-16(11-24-13-19-12-20-24)21-22-17(25)14-5-9-23(10-6-14)15-3-7-18-8-4-15/h12-15,18H,2-11H2,1H3
InChIKeyOWMGMLIOEXCNMG-UHFFFAOYSA-N
XLogP0.87
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 50.87
H-Bond Donors ≤ 51
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-piperidin-4-ylpiperidine?
The IUPAC name of 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-piperidin-4-ylpiperidine (CID 72849548) is 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-piperidin-4-ylpiperidine.
What is the SMILES notation for 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-piperidin-4-ylpiperidine?
The canonical SMILES for 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-piperidin-4-ylpiperidine is CCn1c(Cn2cncn2)nnc1C1CCN(C2CCNCC2)CC1.
What is the InChIKey of 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-piperidin-4-ylpiperidine?
The InChIKey is OWMGMLIOEXCNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N8/c1-2-25-16(11-24-13-19-12-20-24)21-22-17(25)14-5-9-23(10-6-14)15-3-7-18-8-4-15/h12-15,18H,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-piperidin-4-ylpiperidine?
4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-piperidin-4-ylpiperidine has a molecular weight of 344.47 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 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-piperidin-4-ylpiperidine is sourced from PubChem (CID 72849548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).