1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone

C15H25N5O2 — CID 86286817

IUPAC1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCn1c(CO)nnc1C1CCCN(C(=O)CN2CCCC2)C1
InChIInChI=1S/C15H25N5O2/c1-18-13(11-21)16-17-15(18)12-5-4-8-20(9-12)14(22)10-19-6-2-3-7-19/h12,21H,2-11H2,1H3
InChIKeyJJPOVCNRWHQESZ-UHFFFAOYSA-N
MW307.40 g/mol
LogP0.11
Rot. Bonds4

About 1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone

1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 86286817) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID86286817
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCn1c(CO)nnc1C1CCCN(C(=O)CN2CCCC2)C1
InChIInChI=1S/C15H25N5O2/c1-18-13(11-21)16-17-15(18)12-5-4-8-20(9-12)14(22)10-19-6-2-3-7-19/h12,21H,2-11H2,1H3
InChIKeyJJPOVCNRWHQESZ-UHFFFAOYSA-N
XLogP0.11
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone (CID 86286817) is 1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone is Cn1c(CO)nnc1C1CCCN(C(=O)CN2CCCC2)C1.
What is the InChIKey of 1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is JJPOVCNRWHQESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-18-13(11-21)16-17-15(18)12-5-4-8-20(9-12)14(22)10-19-6-2-3-7-19/h12,21H,2-11H2,1H3.
What are the key properties of 1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone?
1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 307.40 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 86286817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).