4-(1,3-benzodioxol-5-ylmethyl)-6-(trichloromethyl)triazine

C12H8Cl3N3O2 — CID 68951760

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-6-(trichloromethyl)triazine
SMILESClC(Cl)(Cl)c1cc(Cc2ccc3c(c2)OCO3)nnn1
InChIInChI=1S/C12H8Cl3N3O2/c13-12(14,15)11-5-8(16-18-17-11)3-7-1-2-9-10(4-7)20-6-19-9/h1-2,4-5H,3,6H2
InChIKeyPVWZRKVYHIWFHS-UHFFFAOYSA-N
MW332.57 g/mol
LogP3.02
Rot. Bonds2

About 4-(1,3-benzodioxol-5-ylmethyl)-6-(trichloromethyl)triazine

4-(1,3-benzodioxol-5-ylmethyl)-6-(trichloromethyl)triazine (PubChem CID 68951760) has the molecular formula C12H8Cl3N3O2 and a molecular weight of 332.57 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-6-(trichloromethyl)triazine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-6-(trichloromethyl)triazine
PubChem CID68951760
Molecular FormulaC12H8Cl3N3O2
Molecular Weight332.57 g/mol
Exact Mass330.97
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-6-(trichloromethyl)triazine
SMILESClC(Cl)(Cl)c1cc(Cc2ccc3c(c2)OCO3)nnn1
InChIInChI=1S/C12H8Cl3N3O2/c13-12(14,15)11-5-8(16-18-17-11)3-7-1-2-9-10(4-7)20-6-19-9/h1-2,4-5H,3,6H2
InChIKeyPVWZRKVYHIWFHS-UHFFFAOYSA-N
XLogP3.02
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.57
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 158509577
4-(1,3-benzodioxol-5-ylmethyl)pyrimidine
CID 91734828
5-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)pyridine
CID 154715537
4-(1,3-benzodioxol-5-ylmethyl)-5-methyltriazine
CID 68985964
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
2-(1,3-benzodioxol-5-ylmethyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine
CID 141180684
6-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methylpyridine
CID 123176959
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
5-(2,4,4,4-tetrachlorobutyl)-1,3-benzodioxole
CID 12867442
3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one
CID 166452094

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-6-(trichloromethyl)triazine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-6-(trichloromethyl)triazine (CID 68951760) is 4-(1,3-benzodioxol-5-ylmethyl)-6-(trichloromethyl)triazine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-6-(trichloromethyl)triazine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-6-(trichloromethyl)triazine is ClC(Cl)(Cl)c1cc(Cc2ccc3c(c2)OCO3)nnn1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-6-(trichloromethyl)triazine?
The InChIKey is PVWZRKVYHIWFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3N3O2/c13-12(14,15)11-5-8(16-18-17-11)3-7-1-2-9-10(4-7)20-6-19-9/h1-2,4-5H,3,6H2.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-6-(trichloromethyl)triazine?
4-(1,3-benzodioxol-5-ylmethyl)-6-(trichloromethyl)triazine has a molecular weight of 332.57 g/mol, XLogP of 3.02, 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)-6-(trichloromethyl)triazine is sourced from PubChem (CID 68951760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).