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

C21H16Cl3N5O — CID 11351662

IUPAC1-(3-chlorophenyl)-2-[3-(3,5-dichlorophenoxy)phenyl]-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2cccc(Oc3cc(Cl)cc(Cl)c3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIInChI=1S/C21H16Cl3N5O/c22-13-4-2-5-16(9-13)29-19(27-20(25)28-21(29)26)12-3-1-6-17(7-12)30-18-10-14(23)8-15(24)11-18/h1-11,19H,(H4,25,26,27,28)
InChIKeyMNCDAFBBQIQRLQ-UHFFFAOYSA-N
MW460.75 g/mol
LogP5.59
Rot. Bonds4

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

1-(3-chlorophenyl)-2-[3-(3,5-dichlorophenoxy)phenyl]-2H-1,3,5-triazine-4,6-diamine (PubChem CID 11351662) has the molecular formula C21H16Cl3N5O and a molecular weight of 460.75 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[3-(3,5-dichlorophenoxy)phenyl]-2H-1,3,5-triazine-4,6-diamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[3-(3,5-dichlorophenoxy)phenyl]-2H-1,3,5-triazine-4,6-diamine
PubChem CID11351662
Molecular FormulaC21H16Cl3N5O
Molecular Weight460.75 g/mol
Exact Mass459.04
IUPAC Name1-(3-chlorophenyl)-2-[3-(3,5-dichlorophenoxy)phenyl]-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2cccc(Oc3cc(Cl)cc(Cl)c3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIInChI=1S/C21H16Cl3N5O/c22-13-4-2-5-16(9-13)29-19(27-20(25)28-21(29)26)12-3-1-6-17(7-12)30-18-10-14(23)8-15(24)11-18/h1-11,19H,(H4,25,26,27,28)
InChIKeyMNCDAFBBQIQRLQ-UHFFFAOYSA-N
XLogP5.59
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.75
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[3-(3,5-dichlorophenoxy)phenyl]-2H-1,3,5-triazine-4,6-diamine?
The IUPAC name of 1-(3-chlorophenyl)-2-[3-(3,5-dichlorophenoxy)phenyl]-2H-1,3,5-triazine-4,6-diamine (CID 11351662) is 1-(3-chlorophenyl)-2-[3-(3,5-dichlorophenoxy)phenyl]-2H-1,3,5-triazine-4,6-diamine.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[3-(3,5-dichlorophenoxy)phenyl]-2H-1,3,5-triazine-4,6-diamine?
The canonical SMILES for 1-(3-chlorophenyl)-2-[3-(3,5-dichlorophenoxy)phenyl]-2H-1,3,5-triazine-4,6-diamine is NC1=NC(c2cccc(Oc3cc(Cl)cc(Cl)c3)c2)N(c2cccc(Cl)c2)C(N)=N1.
What is the InChIKey of 1-(3-chlorophenyl)-2-[3-(3,5-dichlorophenoxy)phenyl]-2H-1,3,5-triazine-4,6-diamine?
The InChIKey is MNCDAFBBQIQRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3N5O/c22-13-4-2-5-16(9-13)29-19(27-20(25)28-21(29)26)12-3-1-6-17(7-12)30-18-10-14(23)8-15(24)11-18/h1-11,19H,(H4,25,26,27,28).
What are the key properties of 1-(3-chlorophenyl)-2-[3-(3,5-dichlorophenoxy)phenyl]-2H-1,3,5-triazine-4,6-diamine?
1-(3-chlorophenyl)-2-[3-(3,5-dichlorophenoxy)phenyl]-2H-1,3,5-triazine-4,6-diamine has a molecular weight of 460.75 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[3-(3,5-dichlorophenoxy)phenyl]-2H-1,3,5-triazine-4,6-diamine is sourced from PubChem (CID 11351662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).