4-(1,3-benzodioxol-5-ylmethyl)-5-methyltriazine

C12H11N3O2 — CID 68985964

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-5-methyltriazine
SMILESCc1cnnnc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H11N3O2/c1-8-6-13-15-14-10(8)4-9-2-3-11-12(5-9)17-7-16-11/h2-3,5-6H,4,7H2,1H3
InChIKeyFXRPLTDFJJXGFQ-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.50
Rot. Bonds2

About 4-(1,3-benzodioxol-5-ylmethyl)-5-methyltriazine

4-(1,3-benzodioxol-5-ylmethyl)-5-methyltriazine (PubChem CID 68985964) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-5-methyltriazine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-5-methyltriazine
PubChem CID68985964
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-5-methyltriazine
SMILESCc1cnnnc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H11N3O2/c1-8-6-13-15-14-10(8)4-9-2-3-11-12(5-9)17-7-16-11/h2-3,5-6H,4,7H2,1H3
InChIKeyFXRPLTDFJJXGFQ-UHFFFAOYSA-N
XLogP1.50
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole
CID 153168719
6-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methylpyridine
CID 123176959
3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5,6,7,8-tetrahydrocinnolin-4-one
CID 13145316
4-(1,3-benzodioxol-5-ylmethyl)-6-(trichloromethyl)triazine
CID 68951760
5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316
[3-(1,3-benzodioxol-5-ylmethyl)-4-methylphenyl]-oxido-oxo-sulfanylidene-λ6-sulfane
CID 21222641
1,3-benzodioxol-5-ylmethyl(dimethyl)-λ3-iodane
CID 163882429
5-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)pyridine
CID 154715537
4-(1,3-benzodioxol-5-ylmethyl)-1,6-dichlorophthalazin-5-amine
CID 142632937
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
4-(1,3-benzodioxol-5-ylmethyl)pyrimidine
CID 91734828

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-5-methyltriazine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-5-methyltriazine (CID 68985964) is 4-(1,3-benzodioxol-5-ylmethyl)-5-methyltriazine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-5-methyltriazine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-5-methyltriazine is Cc1cnnnc1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-5-methyltriazine?
The InChIKey is FXRPLTDFJJXGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-8-6-13-15-14-10(8)4-9-2-3-11-12(5-9)17-7-16-11/h2-3,5-6H,4,7H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-5-methyltriazine?
4-(1,3-benzodioxol-5-ylmethyl)-5-methyltriazine has a molecular weight of 229.24 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-5-methyltriazine is sourced from PubChem (CID 68985964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).