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

C21H22BrN7 — CID 19163868

IUPAC8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCn1c2ccc(Br)cc2c2nnc(N/N=C/c3ccc(N(C)C)cc3)nc21
InChIInChI=1S/C21H22BrN7/c1-4-11-29-18-10-7-15(22)12-17(18)19-20(29)24-21(27-25-19)26-23-13-14-5-8-16(9-6-14)28(2)3/h5-10,12-13H,4,11H2,1-3H3,(H,24,26,27)/b23-13+
InChIKeyDAKVWMWFMCOKRT-YDZHTSKRSA-N
MW452.36 g/mol
LogP4.66
Rot. Bonds6

About 8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine

8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 19163868) has the molecular formula C21H22BrN7 and a molecular weight of 452.36 g/mol. Its IUPAC name is 8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound Name8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID19163868
Molecular FormulaC21H22BrN7
Molecular Weight452.36 g/mol
Exact Mass451.11
IUPAC Name8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCCn1c2ccc(Br)cc2c2nnc(N/N=C/c3ccc(N(C)C)cc3)nc21
InChIInChI=1S/C21H22BrN7/c1-4-11-29-18-10-7-15(22)12-17(18)19-20(29)24-21(27-25-19)26-23-13-14-5-8-16(9-6-14)28(2)3/h5-10,12-13H,4,11H2,1-3H3,(H,24,26,27)/b23-13+
InChIKeyDAKVWMWFMCOKRT-YDZHTSKRSA-N
XLogP4.66
TPSA71.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 54.66
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

8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163869
5-butyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163857
N-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163831
4-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135580336
5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6832373
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265109
2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135726324
N-[(E)-(3-chlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265186
N-[(E)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53268905
2-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135726325
5-hexyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265403
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 8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of 8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 19163868) is 8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for 8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for 8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine is CCCn1c2ccc(Br)cc2c2nnc(N/N=C/c3ccc(N(C)C)cc3)nc21.
What is the InChIKey of 8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is DAKVWMWFMCOKRT-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H22BrN7/c1-4-11-29-18-10-7-15(22)12-17(18)19-20(29)24-21(27-25-19)26-23-13-14-5-8-16(9-6-14)28(2)3/h5-10,12-13H,4,11H2,1-3H3,(H,24,26,27)/b23-13+.
What are the key properties of 8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine?
8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 452.36 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 19163868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).