4-(4-chlorophenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

C17H13Cl4N5 — CID 118250342

IUPAC4-(4-chlorophenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESClc1ccc(-c2nc(NCCc3ccncc3)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C17H13Cl4N5/c18-13-3-1-12(2-4-13)14-24-15(17(19,20)21)26-16(25-14)23-10-7-11-5-8-22-9-6-11/h1-6,8-9H,7,10H2,(H,23,24,25,26)
InChIKeyDEUWSNOIRCGEPD-UHFFFAOYSA-N
MW429.14 g/mol
LogP5.07
Rot. Bonds5

About 4-(4-chlorophenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine

4-(4-chlorophenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 118250342) has the molecular formula C17H13Cl4N5 and a molecular weight of 429.14 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID118250342
Molecular FormulaC17H13Cl4N5
Molecular Weight429.14 g/mol
Exact Mass426.99
IUPAC Name4-(4-chlorophenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESClc1ccc(-c2nc(NCCc3ccncc3)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C17H13Cl4N5/c18-13-3-1-12(2-4-13)14-24-15(17(19,20)21)26-16(25-14)23-10-7-11-5-8-22-9-6-11/h1-6,8-9H,7,10H2,(H,23,24,25,26)
InChIKeyDEUWSNOIRCGEPD-UHFFFAOYSA-N
XLogP5.07
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.14
LogP ≤ 55.07
H-Bond Donors ≤ 51
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 4-(4-chlorophenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 118250342) is 4-(4-chlorophenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is Clc1ccc(-c2nc(NCCc3ccncc3)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is DEUWSNOIRCGEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl4N5/c18-13-3-1-12(2-4-13)14-24-15(17(19,20)21)26-16(25-14)23-10-7-11-5-8-22-9-6-11/h1-6,8-9H,7,10H2,(H,23,24,25,26).
What are the key properties of 4-(4-chlorophenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine?
4-(4-chlorophenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 429.14 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(2-pyridin-4-ylethyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 118250342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).