2-cyclohepta-1,3,5-trien-1-yl-5-[(1-methylpiperidin-4-yl)oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C19H23N5O2 — CID 143995435

IUPAC2-cyclohepta-1,3,5-trien-1-yl-5-[(1-methylpiperidin-4-yl)oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCN1CCC(OCc2cc(=O)n3[nH]c(C4=CC=CC=CC4)nc3n2)CC1
InChIInChI=1S/C19H23N5O2/c1-23-10-8-16(9-11-23)26-13-15-12-17(25)24-19(20-15)21-18(22-24)14-6-4-2-3-5-7-14/h2-6,12,16H,7-11,13H2,1H3,(H,20,21,22)
InChIKeyJEGIRQMOHQKWMT-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.93
Rot. Bonds4

About 2-cyclohepta-1,3,5-trien-1-yl-5-[(1-methylpiperidin-4-yl)oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-cyclohepta-1,3,5-trien-1-yl-5-[(1-methylpiperidin-4-yl)oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 143995435) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-cyclohepta-1,3,5-trien-1-yl-5-[(1-methylpiperidin-4-yl)oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-cyclohepta-1,3,5-trien-1-yl-5-[(1-methylpiperidin-4-yl)oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID143995435
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name2-cyclohepta-1,3,5-trien-1-yl-5-[(1-methylpiperidin-4-yl)oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCN1CCC(OCc2cc(=O)n3[nH]c(C4=CC=CC=CC4)nc3n2)CC1
InChIInChI=1S/C19H23N5O2/c1-23-10-8-16(9-11-23)26-13-15-12-17(25)24-19(20-15)21-18(22-24)14-6-4-2-3-5-7-14/h2-6,12,16H,7-11,13H2,1H3,(H,20,21,22)
InChIKeyJEGIRQMOHQKWMT-UHFFFAOYSA-N
XLogP1.93
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-1,3,5-trien-1-yl-5-[(1-methylpiperidin-4-yl)oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-cyclohepta-1,3,5-trien-1-yl-5-[(1-methylpiperidin-4-yl)oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 143995435) is 2-cyclohepta-1,3,5-trien-1-yl-5-[(1-methylpiperidin-4-yl)oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-cyclohepta-1,3,5-trien-1-yl-5-[(1-methylpiperidin-4-yl)oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-cyclohepta-1,3,5-trien-1-yl-5-[(1-methylpiperidin-4-yl)oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CN1CCC(OCc2cc(=O)n3[nH]c(C4=CC=CC=CC4)nc3n2)CC1.
What is the InChIKey of 2-cyclohepta-1,3,5-trien-1-yl-5-[(1-methylpiperidin-4-yl)oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JEGIRQMOHQKWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-23-10-8-16(9-11-23)26-13-15-12-17(25)24-19(20-15)21-18(22-24)14-6-4-2-3-5-7-14/h2-6,12,16H,7-11,13H2,1H3,(H,20,21,22).
What are the key properties of 2-cyclohepta-1,3,5-trien-1-yl-5-[(1-methylpiperidin-4-yl)oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-cyclohepta-1,3,5-trien-1-yl-5-[(1-methylpiperidin-4-yl)oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 353.43 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-1,3,5-trien-1-yl-5-[(1-methylpiperidin-4-yl)oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 143995435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).