N-(4-chlorophenyl)-4-(3-methoxyphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]-1,3,5-triazin-2-amine

C24H18ClF3N6O2 — CID 123337562

IUPACN-(4-chlorophenyl)-4-(3-methoxyphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]-1,3,5-triazin-2-amine
SMILESCOc1cccc(-c2nc(/N=N/Cc3ccc(OC(F)(F)F)cc3)nc(Nc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C24H18ClF3N6O2/c1-35-20-4-2-3-16(13-20)21-31-22(30-18-9-7-17(25)8-10-18)33-23(32-21)34-29-14-15-5-11-19(12-6-15)36-24(26,27)28/h2-13H,14H2,1H3,(H,30,31,32,33)/b34-29+
InChIKeyLFQRUGFFBNTORS-RIHQVDFKSA-N
MW514.90 g/mol
LogP7.13
Rot. Bonds8

About N-(4-chlorophenyl)-4-(3-methoxyphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]-1,3,5-triazin-2-amine

N-(4-chlorophenyl)-4-(3-methoxyphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]-1,3,5-triazin-2-amine (PubChem CID 123337562) has the molecular formula C24H18ClF3N6O2 and a molecular weight of 514.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(3-methoxyphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(3-methoxyphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]-1,3,5-triazin-2-amine
PubChem CID123337562
Molecular FormulaC24H18ClF3N6O2
Molecular Weight514.90 g/mol
Exact Mass514.11
IUPAC NameN-(4-chlorophenyl)-4-(3-methoxyphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]-1,3,5-triazin-2-amine
SMILESCOc1cccc(-c2nc(/N=N/Cc3ccc(OC(F)(F)F)cc3)nc(Nc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C24H18ClF3N6O2/c1-35-20-4-2-3-16(13-20)21-31-22(30-18-9-7-17(25)8-10-18)33-23(32-21)34-29-14-15-5-11-19(12-6-15)36-24(26,27)28/h2-13H,14H2,1H3,(H,30,31,32,33)/b34-29+
InChIKeyLFQRUGFFBNTORS-RIHQVDFKSA-N
XLogP7.13
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.90
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(3-methoxyphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]-1,3,5-triazin-2-amine?
The IUPAC name of N-(4-chlorophenyl)-4-(3-methoxyphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]-1,3,5-triazin-2-amine (CID 123337562) is N-(4-chlorophenyl)-4-(3-methoxyphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for N-(4-chlorophenyl)-4-(3-methoxyphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for N-(4-chlorophenyl)-4-(3-methoxyphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]-1,3,5-triazin-2-amine is COc1cccc(-c2nc(/N=N/Cc3ccc(OC(F)(F)F)cc3)nc(Nc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of N-(4-chlorophenyl)-4-(3-methoxyphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]-1,3,5-triazin-2-amine?
The InChIKey is LFQRUGFFBNTORS-RIHQVDFKSA-N. The full InChI is InChI=1S/C24H18ClF3N6O2/c1-35-20-4-2-3-16(13-20)21-31-22(30-18-9-7-17(25)8-10-18)33-23(32-21)34-29-14-15-5-11-19(12-6-15)36-24(26,27)28/h2-13H,14H2,1H3,(H,30,31,32,33)/b34-29+.
What are the key properties of N-(4-chlorophenyl)-4-(3-methoxyphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]-1,3,5-triazin-2-amine?
N-(4-chlorophenyl)-4-(3-methoxyphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]-1,3,5-triazin-2-amine has a molecular weight of 514.90 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(3-methoxyphenyl)-6-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 123337562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).