1-[3-(4-chlorophenoxy)propyl]-2-[4-(trifluoromethylsulfanyl)phenyl]-2H-1,3,5-triazine-4,6-diamine

C19H19ClF3N5OS — CID 50939767

IUPAC1-[3-(4-chlorophenoxy)propyl]-2-[4-(trifluoromethylsulfanyl)phenyl]-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2ccc(SC(F)(F)F)cc2)N(CCCOc2ccc(Cl)cc2)C(N)=N1
InChIInChI=1S/C19H19ClF3N5OS/c20-13-4-6-14(7-5-13)29-11-1-10-28-16(26-17(24)27-18(28)25)12-2-8-15(9-3-12)30-19(21,22)23/h2-9,16H,1,10-11H2,(H4,24,25,26,27)
InChIKeyRLFMNHKHKDCVPD-UHFFFAOYSA-N
MW457.91 g/mol
LogP4.36
Rot. Bonds7

About 1-[3-(4-chlorophenoxy)propyl]-2-[4-(trifluoromethylsulfanyl)phenyl]-2H-1,3,5-triazine-4,6-diamine

1-[3-(4-chlorophenoxy)propyl]-2-[4-(trifluoromethylsulfanyl)phenyl]-2H-1,3,5-triazine-4,6-diamine (PubChem CID 50939767) has the molecular formula C19H19ClF3N5OS and a molecular weight of 457.91 g/mol. Its IUPAC name is 1-[3-(4-chlorophenoxy)propyl]-2-[4-(trifluoromethylsulfanyl)phenyl]-2H-1,3,5-triazine-4,6-diamine.

Molecular Properties

Compound Name1-[3-(4-chlorophenoxy)propyl]-2-[4-(trifluoromethylsulfanyl)phenyl]-2H-1,3,5-triazine-4,6-diamine
PubChem CID50939767
Molecular FormulaC19H19ClF3N5OS
Molecular Weight457.91 g/mol
Exact Mass457.10
IUPAC Name1-[3-(4-chlorophenoxy)propyl]-2-[4-(trifluoromethylsulfanyl)phenyl]-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2ccc(SC(F)(F)F)cc2)N(CCCOc2ccc(Cl)cc2)C(N)=N1
InChIInChI=1S/C19H19ClF3N5OS/c20-13-4-6-14(7-5-13)29-11-1-10-28-16(26-17(24)27-18(28)25)12-2-8-15(9-3-12)30-19(21,22)23/h2-9,16H,1,10-11H2,(H4,24,25,26,27)
InChIKeyRLFMNHKHKDCVPD-UHFFFAOYSA-N
XLogP4.36
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenoxy)propyl]-2-[4-(trifluoromethylsulfanyl)phenyl]-2H-1,3,5-triazine-4,6-diamine?
The IUPAC name of 1-[3-(4-chlorophenoxy)propyl]-2-[4-(trifluoromethylsulfanyl)phenyl]-2H-1,3,5-triazine-4,6-diamine (CID 50939767) is 1-[3-(4-chlorophenoxy)propyl]-2-[4-(trifluoromethylsulfanyl)phenyl]-2H-1,3,5-triazine-4,6-diamine.
What is the SMILES notation for 1-[3-(4-chlorophenoxy)propyl]-2-[4-(trifluoromethylsulfanyl)phenyl]-2H-1,3,5-triazine-4,6-diamine?
The canonical SMILES for 1-[3-(4-chlorophenoxy)propyl]-2-[4-(trifluoromethylsulfanyl)phenyl]-2H-1,3,5-triazine-4,6-diamine is NC1=NC(c2ccc(SC(F)(F)F)cc2)N(CCCOc2ccc(Cl)cc2)C(N)=N1.
What is the InChIKey of 1-[3-(4-chlorophenoxy)propyl]-2-[4-(trifluoromethylsulfanyl)phenyl]-2H-1,3,5-triazine-4,6-diamine?
The InChIKey is RLFMNHKHKDCVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N5OS/c20-13-4-6-14(7-5-13)29-11-1-10-28-16(26-17(24)27-18(28)25)12-2-8-15(9-3-12)30-19(21,22)23/h2-9,16H,1,10-11H2,(H4,24,25,26,27).
What are the key properties of 1-[3-(4-chlorophenoxy)propyl]-2-[4-(trifluoromethylsulfanyl)phenyl]-2H-1,3,5-triazine-4,6-diamine?
1-[3-(4-chlorophenoxy)propyl]-2-[4-(trifluoromethylsulfanyl)phenyl]-2H-1,3,5-triazine-4,6-diamine has a molecular weight of 457.91 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenoxy)propyl]-2-[4-(trifluoromethylsulfanyl)phenyl]-2H-1,3,5-triazine-4,6-diamine is sourced from PubChem (CID 50939767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).