1-[1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl]propan-1-one

C18H22N4O — CID 45170486

IUPAC1-[1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl]propan-1-one
SMILESCCC(=O)C1CCCN(c2nncc(-c3ccccc3C)n2)C1
InChIInChI=1S/C18H22N4O/c1-3-17(23)14-8-6-10-22(12-14)18-20-16(11-19-21-18)15-9-5-4-7-13(15)2/h4-5,7,9,11,14H,3,6,8,10,12H2,1-2H3
InChIKeyXYMFUOGSQCIETJ-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.04
Rot. Bonds4

About 1-[1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl]propan-1-one

1-[1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl]propan-1-one (PubChem CID 45170486) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl]propan-1-one
PubChem CID45170486
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-[1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl]propan-1-one
SMILESCCC(=O)C1CCCN(c2nncc(-c3ccccc3C)n2)C1
InChIInChI=1S/C18H22N4O/c1-3-17(23)14-8-6-10-22(12-14)18-20-16(11-19-21-18)15-9-5-4-7-13(15)2/h4-5,7,9,11,14H,3,6,8,10,12H2,1-2H3
InChIKeyXYMFUOGSQCIETJ-UHFFFAOYSA-N
XLogP3.04
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl]propan-1-one?
The IUPAC name of 1-[1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl]propan-1-one (CID 45170486) is 1-[1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl]propan-1-one?
The canonical SMILES for 1-[1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl]propan-1-one is CCC(=O)C1CCCN(c2nncc(-c3ccccc3C)n2)C1.
What is the InChIKey of 1-[1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl]propan-1-one?
The InChIKey is XYMFUOGSQCIETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-3-17(23)14-8-6-10-22(12-14)18-20-16(11-19-21-18)15-9-5-4-7-13(15)2/h4-5,7,9,11,14H,3,6,8,10,12H2,1-2H3.
What are the key properties of 1-[1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl]propan-1-one?
1-[1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl]propan-1-one has a molecular weight of 310.40 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl]propan-1-one is sourced from PubChem (CID 45170486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).