5-[[3-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one

C16H24N6O2 — CID 154753698

IUPAC5-[[3-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCN(C)Cc1cc(OC2CCN(Cc3nn(C)c(=O)[nH]3)C2)ccn1
InChIInChI=1S/C16H24N6O2/c1-20(2)9-12-8-13(4-6-17-12)24-14-5-7-22(10-14)11-15-18-16(23)21(3)19-15/h4,6,8,14H,5,7,9-11H2,1-3H3,(H,18,19,23)
InChIKeyIVGFQYXHWPEQFM-UHFFFAOYSA-N
MW332.41 g/mol
LogP0.22
Rot. Bonds6

About 5-[[3-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one

5-[[3-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 154753698) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 5-[[3-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[[3-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID154753698
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name5-[[3-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCN(C)Cc1cc(OC2CCN(Cc3nn(C)c(=O)[nH]3)C2)ccn1
InChIInChI=1S/C16H24N6O2/c1-20(2)9-12-8-13(4-6-17-12)24-14-5-7-22(10-14)11-15-18-16(23)21(3)19-15/h4,6,8,14H,5,7,9-11H2,1-3H3,(H,18,19,23)
InChIKeyIVGFQYXHWPEQFM-UHFFFAOYSA-N
XLogP0.22
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[[3-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one (CID 154753698) is 5-[[3-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[[3-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[[3-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one is CN(C)Cc1cc(OC2CCN(Cc3nn(C)c(=O)[nH]3)C2)ccn1.
What is the InChIKey of 5-[[3-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is IVGFQYXHWPEQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-20(2)9-12-8-13(4-6-17-12)24-14-5-7-22(10-14)11-15-18-16(23)21(3)19-15/h4,6,8,14H,5,7,9-11H2,1-3H3,(H,18,19,23).
What are the key properties of 5-[[3-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one?
5-[[3-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 332.41 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[2-[(dimethylamino)methyl]-4-pyridinyl]oxy]pyrrolidin-1-yl]methyl]-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 154753698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).