N-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

C16H11BrN6 — CID 6791794

IUPACN-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESBrc1cccc(C=NNc2nnc3c(n2)[nH]c2ccccc23)c1
InChIInChI=1S/C16H11BrN6/c17-11-5-3-4-10(8-11)9-18-22-16-20-15-14(21-23-16)12-6-1-2-7-13(12)19-15/h1-9H,(H2,19,20,22,23)
InChIKeyMZNQGXHEIREPDH-UHFFFAOYSA-N
MW367.21 g/mol
LogP3.71
Rot. Bonds3

About N-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

N-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 6791794) has the molecular formula C16H11BrN6 and a molecular weight of 367.21 g/mol. Its IUPAC name is N-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID6791794
Molecular FormulaC16H11BrN6
Molecular Weight367.21 g/mol
Exact Mass366.02
IUPAC NameN-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESBrc1cccc(C=NNc2nnc3c(n2)[nH]c2ccccc23)c1
InChIInChI=1S/C16H11BrN6/c17-11-5-3-4-10(8-11)9-18-22-16-20-15-14(21-23-16)12-6-1-2-7-13(12)19-15/h1-9H,(H2,19,20,22,23)
InChIKeyMZNQGXHEIREPDH-UHFFFAOYSA-N
XLogP3.71
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412858
N-[(Z)-[(2Z)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)ethylidene]amino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6415570
N-[[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6802974
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6409984
N-[(Z)-(4-ethylphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410874
2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol
CID 135904998
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 146109586
4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]benzoate
CID 7290221
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265253
N-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6799718
[4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 6410889
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6409997

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (CID 6791794) is N-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is Brc1cccc(C=NNc2nnc3c(n2)[nH]c2ccccc23)c1.
What is the InChIKey of N-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is MZNQGXHEIREPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN6/c17-11-5-3-4-10(8-11)9-18-22-16-20-15-14(21-23-16)12-6-1-2-7-13(12)19-15/h1-9H,(H2,19,20,22,23).
What are the key properties of N-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 367.21 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 6791794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).