1-methyl-3-(pyridin-3-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one

C13H12N4O — CID 16668872

IUPAC1-methyl-3-(pyridin-3-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one
SMILESCc1nn(Cc2cccnc2)c(=O)n2cccc12
InChIInChI=1S/C13H12N4O/c1-10-12-5-3-7-16(12)13(18)17(15-10)9-11-4-2-6-14-8-11/h2-8H,9H2,1H3
InChIKeyZLYNJOWTFYZIED-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.25
Rot. Bonds2

About 1-methyl-3-(pyridin-3-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one

1-methyl-3-(pyridin-3-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one (PubChem CID 16668872) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 1-methyl-3-(pyridin-3-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name1-methyl-3-(pyridin-3-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one
PubChem CID16668872
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name1-methyl-3-(pyridin-3-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one
SMILESCc1nn(Cc2cccnc2)c(=O)n2cccc12
InChIInChI=1S/C13H12N4O/c1-10-12-5-3-7-16(12)13(18)17(15-10)9-11-4-2-6-14-8-11/h2-8H,9H2,1H3
InChIKeyZLYNJOWTFYZIED-UHFFFAOYSA-N
XLogP1.25
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(pyridin-3-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one?
The IUPAC name of 1-methyl-3-(pyridin-3-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one (CID 16668872) is 1-methyl-3-(pyridin-3-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one.
What is the SMILES notation for 1-methyl-3-(pyridin-3-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one?
The canonical SMILES for 1-methyl-3-(pyridin-3-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one is Cc1nn(Cc2cccnc2)c(=O)n2cccc12.
What is the InChIKey of 1-methyl-3-(pyridin-3-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one?
The InChIKey is ZLYNJOWTFYZIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-10-12-5-3-7-16(12)13(18)17(15-10)9-11-4-2-6-14-8-11/h2-8H,9H2,1H3.
What are the key properties of 1-methyl-3-(pyridin-3-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one?
1-methyl-3-(pyridin-3-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one has a molecular weight of 240.27 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(pyridin-3-ylmethyl)pyrrolo[1,2-d][1,2,4]triazin-4-one is sourced from PubChem (CID 16668872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).