5-[(3-chlorophenyl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1,2,4-triazin-6-amine

C25H23ClN6 — CID 171352071

IUPAC5-[(3-chlorophenyl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1,2,4-triazin-6-amine
SMILESCN(C)c1ccc(/C=N/Nc2nnc(-c3ccccc3)nc2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C25H23ClN6/c1-32(2)22-13-11-18(12-14-22)17-27-29-25-23(16-19-7-6-10-21(26)15-19)28-24(30-31-25)20-8-4-3-5-9-20/h3-15,17H,16H2,1-2H3,(H,29,31)/b27-17+
InChIKeyUIXFYWXSOZNUAI-WPWMEQJKSA-N
MW442.95 g/mol
LogP5.29
Rot. Bonds7

About 5-[(3-chlorophenyl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1,2,4-triazin-6-amine

5-[(3-chlorophenyl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1,2,4-triazin-6-amine (PubChem CID 171352071) has the molecular formula C25H23ClN6 and a molecular weight of 442.95 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1,2,4-triazin-6-amine.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1,2,4-triazin-6-amine
PubChem CID171352071
Molecular FormulaC25H23ClN6
Molecular Weight442.95 g/mol
Exact Mass442.17
IUPAC Name5-[(3-chlorophenyl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1,2,4-triazin-6-amine
SMILESCN(C)c1ccc(/C=N/Nc2nnc(-c3ccccc3)nc2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C25H23ClN6/c1-32(2)22-13-11-18(12-14-22)17-27-29-25-23(16-19-7-6-10-21(26)15-19)28-24(30-31-25)20-8-4-3-5-9-20/h3-15,17H,16H2,1-2H3,(H,29,31)/b27-17+
InChIKeyUIXFYWXSOZNUAI-WPWMEQJKSA-N
XLogP5.29
TPSA66.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.95
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-chlorophenyl)methyl]-N-ethyl-3-phenyl-1,2,4-triazin-6-amine
CID 19787781
5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6832373
3-chloro-N-[[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 774312
N-[[4-(dimethylamino)phenyl]methylideneamino]naphthalen-1-amine
CID 50885946
3-benzyl-N-[(E)-benzylideneamino]quinoxalin-2-amine
CID 52949864
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 3295773
N-[[4-(dimethylamino)phenyl]methylideneamino]naphthalen-2-amine
CID 70584569
3-benzyl-N-[(E)-(3-bromophenyl)methylideneamino]quinoxalin-2-amine
CID 52949898
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]benzo[cd]indol-2-amine
CID 6085383
3-chloro-N-[[4-(diethylamino)phenyl]methylideneamino]aniline
CID 78576663
4-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline
CID 50769449
2-[4-[(Z)-[(3-chlorophenyl)hydrazinylidene]methyl]-N-methylanilino]ethanol
CID 7955607

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1,2,4-triazin-6-amine?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1,2,4-triazin-6-amine (CID 171352071) is 5-[(3-chlorophenyl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1,2,4-triazin-6-amine.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1,2,4-triazin-6-amine?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1,2,4-triazin-6-amine is CN(C)c1ccc(/C=N/Nc2nnc(-c3ccccc3)nc2Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1,2,4-triazin-6-amine?
The InChIKey is UIXFYWXSOZNUAI-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H23ClN6/c1-32(2)22-13-11-18(12-14-22)17-27-29-25-23(16-19-7-6-10-21(26)15-19)28-24(30-31-25)20-8-4-3-5-9-20/h3-15,17H,16H2,1-2H3,(H,29,31)/b27-17+.
What are the key properties of 5-[(3-chlorophenyl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1,2,4-triazin-6-amine?
5-[(3-chlorophenyl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1,2,4-triazin-6-amine has a molecular weight of 442.95 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenyl-1,2,4-triazin-6-amine is sourced from PubChem (CID 171352071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).