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

C18H31N5O — CID 70764142

IUPAC3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESCn1c(CN2CCCC2)nnc1C1CCCN(C2CCOCC2)C1
InChIInChI=1S/C18H31N5O/c1-21-17(14-22-8-2-3-9-22)19-20-18(21)15-5-4-10-23(13-15)16-6-11-24-12-7-16/h15-16H,2-14H2,1H3
InChIKeyJUSLLFJBDPPIQJ-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.77
Rot. Bonds4

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

3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (PubChem CID 70764142) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
PubChem CID70764142
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESCn1c(CN2CCCC2)nnc1C1CCCN(C2CCOCC2)C1
InChIInChI=1S/C18H31N5O/c1-21-17(14-22-8-2-3-9-22)19-20-18(21)15-5-4-10-23(13-15)16-6-11-24-12-7-16/h15-16H,2-14H2,1H3
InChIKeyJUSLLFJBDPPIQJ-UHFFFAOYSA-N
XLogP1.77
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The IUPAC name of 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (CID 70764142) is 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine.
What is the SMILES notation for 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The canonical SMILES for 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine is Cn1c(CN2CCCC2)nnc1C1CCCN(C2CCOCC2)C1.
What is the InChIKey of 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The InChIKey is JUSLLFJBDPPIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-21-17(14-22-8-2-3-9-22)19-20-18(21)15-5-4-10-23(13-15)16-6-11-24-12-7-16/h15-16H,2-14H2,1H3.
What are the key properties of 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine has a molecular weight of 333.48 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine is sourced from PubChem (CID 70764142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).