methyl 2-[4-(3-methyl-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetate

C12H13N4O2+ — CID 154673508

IUPACmethyl 2-[4-(3-methyl-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetate
SMILESCOC(=O)C[n+]1ccc(-c2cnnc(C)n2)cc1
InChIInChI=1S/C12H13N4O2/c1-9-14-11(7-13-15-9)10-3-5-16(6-4-10)8-12(17)18-2/h3-7H,8H2,1-2H3/q+1
InChIKeyPNYIDXRKGGGIKJ-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.31
Rot. Bonds3

About methyl 2-[4-(3-methyl-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetate

methyl 2-[4-(3-methyl-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetate (PubChem CID 154673508) has the molecular formula C12H13N4O2+ and a molecular weight of 245.26 g/mol. Its IUPAC name is methyl 2-[4-(3-methyl-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-methyl-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetate
PubChem CID154673508
Molecular FormulaC12H13N4O2+
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC Namemethyl 2-[4-(3-methyl-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetate
SMILESCOC(=O)C[n+]1ccc(-c2cnnc(C)n2)cc1
InChIInChI=1S/C12H13N4O2/c1-9-14-11(7-13-15-9)10-3-5-16(6-4-10)8-12(17)18-2/h3-7H,8H2,1-2H3/q+1
InChIKeyPNYIDXRKGGGIKJ-UHFFFAOYSA-N
XLogP0.31
TPSA68.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-methyl-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetate?
The IUPAC name of methyl 2-[4-(3-methyl-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetate (CID 154673508) is methyl 2-[4-(3-methyl-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(3-methyl-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(3-methyl-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetate is COC(=O)C[n+]1ccc(-c2cnnc(C)n2)cc1.
What is the InChIKey of methyl 2-[4-(3-methyl-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetate?
The InChIKey is PNYIDXRKGGGIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N4O2/c1-9-14-11(7-13-15-9)10-3-5-16(6-4-10)8-12(17)18-2/h3-7H,8H2,1-2H3/q+1.
What are the key properties of methyl 2-[4-(3-methyl-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetate?
methyl 2-[4-(3-methyl-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetate has a molecular weight of 245.26 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-methyl-1,2,4-triazin-5-yl)pyridin-1-ium-1-yl]acetate is sourced from PubChem (CID 154673508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).