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

C19H33N5O — CID 70747634

IUPAC4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESCCn1c(CN2CCCC2)nnc1C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C19H33N5O/c1-2-24-18(15-22-9-3-4-10-22)20-21-19(24)16-5-11-23(12-6-16)17-7-13-25-14-8-17/h16-17H,2-15H2,1H3
InChIKeyBLDIYOUVYKIDCC-UHFFFAOYSA-N
MW347.51 g/mol
LogP2.25
Rot. Bonds5

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

4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (PubChem CID 70747634) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
PubChem CID70747634
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESCCn1c(CN2CCCC2)nnc1C1CCN(C2CCOCC2)CC1
InChIInChI=1S/C19H33N5O/c1-2-24-18(15-22-9-3-4-10-22)20-21-19(24)16-5-11-23(12-6-16)17-7-13-25-14-8-17/h16-17H,2-15H2,1H3
InChIKeyBLDIYOUVYKIDCC-UHFFFAOYSA-N
XLogP2.25
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The IUPAC name of 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (CID 70747634) is 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine.
What is the SMILES notation for 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The canonical SMILES for 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine is CCn1c(CN2CCCC2)nnc1C1CCN(C2CCOCC2)CC1.
What is the InChIKey of 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The InChIKey is BLDIYOUVYKIDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O/c1-2-24-18(15-22-9-3-4-10-22)20-21-19(24)16-5-11-23(12-6-16)17-7-13-25-14-8-17/h16-17H,2-15H2,1H3.
What are the key properties of 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine has a molecular weight of 347.51 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine is sourced from PubChem (CID 70747634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).