3-(2,2-dimethoxyethyl)-1-phenyl-2,4-dihydrotriazine

C13H19N3O2 — CID 67915677

IUPAC3-(2,2-dimethoxyethyl)-1-phenyl-2,4-dihydrotriazine
SMILESCOC(CN1CC=CN(c2ccccc2)N1)OC
InChIInChI=1S/C13H19N3O2/c1-17-13(18-2)11-15-9-6-10-16(14-15)12-7-4-3-5-8-12/h3-8,10,13-14H,9,11H2,1-2H3
InChIKeyNHIKOGCKOMYWIL-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.36
Rot. Bonds5

About 3-(2,2-dimethoxyethyl)-1-phenyl-2,4-dihydrotriazine

3-(2,2-dimethoxyethyl)-1-phenyl-2,4-dihydrotriazine (PubChem CID 67915677) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethyl)-1-phenyl-2,4-dihydrotriazine.

Molecular Properties

Compound Name3-(2,2-dimethoxyethyl)-1-phenyl-2,4-dihydrotriazine
PubChem CID67915677
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-(2,2-dimethoxyethyl)-1-phenyl-2,4-dihydrotriazine
SMILESCOC(CN1CC=CN(c2ccccc2)N1)OC
InChIInChI=1S/C13H19N3O2/c1-17-13(18-2)11-15-9-6-10-16(14-15)12-7-4-3-5-8-12/h3-8,10,13-14H,9,11H2,1-2H3
InChIKeyNHIKOGCKOMYWIL-UHFFFAOYSA-N
XLogP1.36
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethyl)-1-phenyl-2,4-dihydrotriazine?
The IUPAC name of 3-(2,2-dimethoxyethyl)-1-phenyl-2,4-dihydrotriazine (CID 67915677) is 3-(2,2-dimethoxyethyl)-1-phenyl-2,4-dihydrotriazine.
What is the SMILES notation for 3-(2,2-dimethoxyethyl)-1-phenyl-2,4-dihydrotriazine?
The canonical SMILES for 3-(2,2-dimethoxyethyl)-1-phenyl-2,4-dihydrotriazine is COC(CN1CC=CN(c2ccccc2)N1)OC.
What is the InChIKey of 3-(2,2-dimethoxyethyl)-1-phenyl-2,4-dihydrotriazine?
The InChIKey is NHIKOGCKOMYWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-17-13(18-2)11-15-9-6-10-16(14-15)12-7-4-3-5-8-12/h3-8,10,13-14H,9,11H2,1-2H3.
What are the key properties of 3-(2,2-dimethoxyethyl)-1-phenyl-2,4-dihydrotriazine?
3-(2,2-dimethoxyethyl)-1-phenyl-2,4-dihydrotriazine has a molecular weight of 249.31 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethyl)-1-phenyl-2,4-dihydrotriazine is sourced from PubChem (CID 67915677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).