N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine

C21H15ClN6O — CID 6848274

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

N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 6848274) has the molecular formula C21H15ClN6O and a molecular weight of 402.85 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

• Compound Name: N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
• PubChem CID: 6848274
• Molecular Formula: C21H15ClN6O
• Molecular Weight: 402.85 g/mol
• Exact Mass: 402.10
• IUPAC Name: N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
• SMILES: Cc1cccc2c1[nH]c1nc(NN=Cc3ccc(-c4ccc(Cl)cc4)o3)nnc12
• InChI: InChI=1S/C21H15ClN6O/c1-12-3-2-4-16-18(12)24-20-19(16)26-28-21(25-20)27-23-11-15-9-10-17(29-15)13-5-7-14(22)8-6-13/h2-11H,1H3,(H2,24,25,27,28)
• InChIKey: NZYNSXJYYKJSGW-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.85
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?

The IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine (CID 6848274) is N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

What is the SMILES notation for N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?

The canonical SMILES for N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine is Cc1cccc2c1[nH]c1nc(NN=Cc3ccc(-c4ccc(Cl)cc4)o3)nnc12.

What is the InChIKey of N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?

The InChIKey is NZYNSXJYYKJSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O/c1-12-3-2-4-16-18(12)24-20-19(16)26-28-21(25-20)27-23-11-15-9-10-17(29-15)13-5-7-14(22)8-6-13/h2-11H,1H3,(H2,24,25,27,28).

What are the key properties of N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine?

N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 402.85 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 6848274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).