5-(dichloromethyl)-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine

C13H8Cl2F3N5 — CID 51064862

IUPAC5-(dichloromethyl)-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine
SMILESCc1ccc(-c2nc(C(Cl)Cl)nc3nc(C(F)(F)F)nn23)cc1
InChIInChI=1S/C13H8Cl2F3N5/c1-6-2-4-7(5-3-6)10-19-9(8(14)15)20-12-21-11(13(16,17)18)22-23(10)12/h2-5,8H,1H3
InChIKeyDCPYTJBLZIHYDV-UHFFFAOYSA-N
MW362.14 g/mol
LogP3.99
Rot. Bonds2

About 5-(dichloromethyl)-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine

5-(dichloromethyl)-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine (PubChem CID 51064862) has the molecular formula C13H8Cl2F3N5 and a molecular weight of 362.14 g/mol. Its IUPAC name is 5-(dichloromethyl)-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine.

Molecular Properties

Compound Name5-(dichloromethyl)-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine
PubChem CID51064862
Molecular FormulaC13H8Cl2F3N5
Molecular Weight362.14 g/mol
Exact Mass361.01
IUPAC Name5-(dichloromethyl)-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine
SMILESCc1ccc(-c2nc(C(Cl)Cl)nc3nc(C(F)(F)F)nn23)cc1
InChIInChI=1S/C13H8Cl2F3N5/c1-6-2-4-7(5-3-6)10-19-9(8(14)15)20-12-21-11(13(16,17)18)22-23(10)12/h2-5,8H,1H3
InChIKeyDCPYTJBLZIHYDV-UHFFFAOYSA-N
XLogP3.99
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.14
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(dichloromethyl)-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine?
The IUPAC name of 5-(dichloromethyl)-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine (CID 51064862) is 5-(dichloromethyl)-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine.
What is the SMILES notation for 5-(dichloromethyl)-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine?
The canonical SMILES for 5-(dichloromethyl)-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine is Cc1ccc(-c2nc(C(Cl)Cl)nc3nc(C(F)(F)F)nn23)cc1.
What is the InChIKey of 5-(dichloromethyl)-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine?
The InChIKey is DCPYTJBLZIHYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3N5/c1-6-2-4-7(5-3-6)10-19-9(8(14)15)20-12-21-11(13(16,17)18)22-23(10)12/h2-5,8H,1H3.
What are the key properties of 5-(dichloromethyl)-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine?
5-(dichloromethyl)-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine has a molecular weight of 362.14 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dichloromethyl)-7-(4-methylphenyl)-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine is sourced from PubChem (CID 51064862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).