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

C20H20BrN7 — CID 19163869

IUPAC8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCn1c2ccc(Br)cc2c2nnc(N/N=C/c3ccc(N(C)C)cc3)nc21
InChIInChI=1S/C20H20BrN7/c1-4-28-17-10-7-14(21)11-16(17)18-19(28)23-20(26-24-18)25-22-12-13-5-8-15(9-6-13)27(2)3/h5-12H,4H2,1-3H3,(H,23,25,26)/b22-12+
InChIKeyLARMECVUTFUKTF-WSDLNYQXSA-N
MW438.33 g/mol
LogP4.27
Rot. Bonds5

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

8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 19163869) has the molecular formula C20H20BrN7 and a molecular weight of 438.33 g/mol. Its IUPAC name is 8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound Name8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID19163869
Molecular FormulaC20H20BrN7
Molecular Weight438.33 g/mol
Exact Mass437.10
IUPAC Name8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCCn1c2ccc(Br)cc2c2nnc(N/N=C/c3ccc(N(C)C)cc3)nc21
InChIInChI=1S/C20H20BrN7/c1-4-28-17-10-7-14(21)11-16(17)18-19(28)23-20(26-24-18)25-22-12-13-5-8-15(9-6-13)27(2)3/h5-12H,4H2,1-3H3,(H,23,25,26)/b22-12+
InChIKeyLARMECVUTFUKTF-WSDLNYQXSA-N
XLogP4.27
TPSA71.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.27
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-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163868
2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135726324
5-butyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163857
5-benzyl-N-[[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6832373
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-ethyl-N-[(Z)-pyridin-4-ylmethylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412213
2-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135726325
4-[(Z)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135648188
8-bromo-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265311
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265109
5-ethyl-N-[(E)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265631

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of 8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 19163869) is 8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-ethyl-[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-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for 8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine is CCn1c2ccc(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-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is LARMECVUTFUKTF-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H20BrN7/c1-4-28-17-10-7-14(21)11-16(17)18-19(28)23-20(26-24-18)25-22-12-13-5-8-15(9-6-13)27(2)3/h5-12H,4H2,1-3H3,(H,23,25,26)/b22-12+.
What are the key properties of 8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine?
8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 438.33 g/mol, XLogP of 4.27, 5 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-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 19163869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).