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

C20H33N5O — CID 70755923

IUPAC4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESC1CCN(Cc2nnc(C3CCN(C4CCOCC4)CC3)n2C2CC2)C1
InChIInChI=1S/C20H33N5O/c1-2-10-23(9-1)15-19-21-22-20(25(19)18-3-4-18)16-5-11-24(12-6-16)17-7-13-26-14-8-17/h16-18H,1-15H2
InChIKeySSAUAKDGOZOXNC-UHFFFAOYSA-N
MW359.52 g/mol
LogP2.57
Rot. Bonds5

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

4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (PubChem CID 70755923) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
PubChem CID70755923
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESC1CCN(Cc2nnc(C3CCN(C4CCOCC4)CC3)n2C2CC2)C1
InChIInChI=1S/C20H33N5O/c1-2-10-23(9-1)15-19-21-22-20(25(19)18-3-4-18)16-5-11-24(12-6-16)17-7-13-26-14-8-17/h16-18H,1-15H2
InChIKeySSAUAKDGOZOXNC-UHFFFAOYSA-N
XLogP2.57
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The IUPAC name of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (CID 70755923) is 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine.
What is the SMILES notation for 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The canonical SMILES for 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine is C1CCN(Cc2nnc(C3CCN(C4CCOCC4)CC3)n2C2CC2)C1.
What is the InChIKey of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The InChIKey is SSAUAKDGOZOXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-2-10-23(9-1)15-19-21-22-20(25(19)18-3-4-18)16-5-11-24(12-6-16)17-7-13-26-14-8-17/h16-18H,1-15H2.
What are the key properties of 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine has a molecular weight of 359.52 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine is sourced from PubChem (CID 70755923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).