5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine

C25H23N7 — CID 6832373

IUPAC5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCN(C)c1ccc(C=NNc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)cc1
InChIInChI=1S/C25H23N7/c1-31(2)20-14-12-18(13-15-20)16-26-29-25-27-24-23(28-30-25)21-10-6-7-11-22(21)32(24)17-19-8-4-3-5-9-19/h3-16H,17H2,1-2H3,(H,27,29,30)
InChIKeyWLYUYNIOOWOXRS-UHFFFAOYSA-N
MW421.51 g/mol
LogP4.54
Rot. Bonds6

About 5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine

5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 6832373) has the molecular formula C25H23N7 and a molecular weight of 421.51 g/mol. Its IUPAC name is 5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound Name5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID6832373
Molecular FormulaC25H23N7
Molecular Weight421.51 g/mol
Exact Mass421.20
IUPAC Name5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCN(C)c1ccc(C=NNc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)cc1
InChIInChI=1S/C25H23N7/c1-31(2)20-14-12-18(13-15-20)16-26-29-25-27-24-23(28-30-25)21-10-6-7-11-22(21)32(24)17-19-8-4-3-5-9-19/h3-16H,17H2,1-2H3,(H,27,29,30)
InChIKeyWLYUYNIOOWOXRS-UHFFFAOYSA-N
XLogP4.54
TPSA71.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-benzyl-N-[(3-iodophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6808398
2-[(E)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135514325
8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163869
5-ethyl-N-[(Z)-pyridin-4-ylmethylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412213
8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163868
2-[(Z)-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol
CID 135801737
2-[[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-chlorophenol
CID 135494116
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265109
5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265403
5-butyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163857
5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 45037539
N-[(E)-(4-fluorophenyl)methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265202

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of 5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine (CID 6832373) is 5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for 5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for 5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine is CN(C)c1ccc(C=NNc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)cc1.
What is the InChIKey of 5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is WLYUYNIOOWOXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7/c1-31(2)20-14-12-18(13-15-20)16-26-29-25-27-24-23(28-30-25)21-10-6-7-11-22(21)32(24)17-19-8-4-3-5-9-19/h3-16H,17H2,1-2H3,(H,27,29,30).
What are the key properties of 5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?
5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 421.51 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 6832373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).