benzo[b][1]benzazepine-11-carboxamide;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine

C24H19Cl2N7O — CID 69049833

IUPACbenzo[b][1]benzazepine-11-carboxamide;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESNC(=O)N1c2ccccc2C=Cc2ccccc21.Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C15H12N2O.C9H7Cl2N5/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17;10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-10H,(H2,16,18);1-3H,(H4,12,13,14,16)
InChIKeyPAAGUYDOYOCLLZ-UHFFFAOYSA-N
MW492.37 g/mol
LogP5.40
Rot. Bonds1

About benzo[b][1]benzazepine-11-carboxamide;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine

benzo[b][1]benzazepine-11-carboxamide;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 69049833) has the molecular formula C24H19Cl2N7O and a molecular weight of 492.37 g/mol. Its IUPAC name is benzo[b][1]benzazepine-11-carboxamide;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Namebenzo[b][1]benzazepine-11-carboxamide;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
PubChem CID69049833
Molecular FormulaC24H19Cl2N7O
Molecular Weight492.37 g/mol
Exact Mass491.10
IUPAC Namebenzo[b][1]benzazepine-11-carboxamide;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
SMILESNC(=O)N1c2ccccc2C=Cc2ccccc21.Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C15H12N2O.C9H7Cl2N5/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17;10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-10H,(H2,16,18);1-3H,(H4,12,13,14,16)
InChIKeyPAAGUYDOYOCLLZ-UHFFFAOYSA-N
XLogP5.40
TPSA137.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzo[b][1]benzazepine-11-carboxamide;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of benzo[b][1]benzazepine-11-carboxamide;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine (CID 69049833) is benzo[b][1]benzazepine-11-carboxamide;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for benzo[b][1]benzazepine-11-carboxamide;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for benzo[b][1]benzazepine-11-carboxamide;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine is NC(=O)N1c2ccccc2C=Cc2ccccc21.Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.
What is the InChIKey of benzo[b][1]benzazepine-11-carboxamide;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is PAAGUYDOYOCLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O.C9H7Cl2N5/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17;10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-10H,(H2,16,18);1-3H,(H4,12,13,14,16).
What are the key properties of benzo[b][1]benzazepine-11-carboxamide;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine?
benzo[b][1]benzazepine-11-carboxamide;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 492.37 g/mol, XLogP of 5.40, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b][1]benzazepine-11-carboxamide;6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 69049833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).