2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine

C18H18Cl3N5O2 — CID 162676716

IUPAC2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2ccccc2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1
InChIInChI=1S/C18H18Cl3N5O2/c19-12-9-14(21)15(10-13(12)20)27-7-4-8-28-26-16(11-5-2-1-3-6-11)24-17(22)25-18(26)23/h1-3,5-6,9-10,16H,4,7-8H2,(H4,22,23,24,25)
InChIKeyYNUGIDOLOHSWTA-UHFFFAOYSA-N
MW442.73 g/mol
LogP3.99
Rot. Bonds7

About 2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine

2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine (PubChem CID 162676716) has the molecular formula C18H18Cl3N5O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is 2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine.

Molecular Properties

Compound Name2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine
PubChem CID162676716
Molecular FormulaC18H18Cl3N5O2
Molecular Weight442.73 g/mol
Exact Mass441.05
IUPAC Name2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2ccccc2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1
InChIInChI=1S/C18H18Cl3N5O2/c19-12-9-14(21)15(10-13(12)20)27-7-4-8-28-26-16(11-5-2-1-3-6-11)24-17(22)25-18(26)23/h1-3,5-6,9-10,16H,4,7-8H2,(H4,22,23,24,25)
InChIKeyYNUGIDOLOHSWTA-UHFFFAOYSA-N
XLogP3.99
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.73
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine?
The IUPAC name of 2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine (CID 162676716) is 2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine.
What is the SMILES notation for 2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine?
The canonical SMILES for 2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine is NC1=NC(c2ccccc2)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1.
What is the InChIKey of 2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine?
The InChIKey is YNUGIDOLOHSWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3N5O2/c19-12-9-14(21)15(10-13(12)20)27-7-4-8-28-26-16(11-5-2-1-3-6-11)24-17(22)25-18(26)23/h1-3,5-6,9-10,16H,4,7-8H2,(H4,22,23,24,25).
What are the key properties of 2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine?
2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine has a molecular weight of 442.73 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-2H-1,3,5-triazine-4,6-diamine is sourced from PubChem (CID 162676716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).