6-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-6,8-diamine

C18H18ClN5 — CID 155567768

IUPAC6-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-6,8-diamine
SMILESCc1nnc2n1-c1ccc(N)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C18H18ClN5/c1-11-22-23-18-9-7-16(21-14-5-2-12(19)3-6-14)15-10-13(20)4-8-17(15)24(11)18/h2-6,8,10,16,21H,7,9,20H2,1H3
InChIKeyQJLQVINRJDSYPJ-UHFFFAOYSA-N
MW339.83 g/mol
LogP3.91
Rot. Bonds2

About 6-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-6,8-diamine

6-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-6,8-diamine (PubChem CID 155567768) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 6-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-6,8-diamine.

Molecular Properties

Compound Name6-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-6,8-diamine
PubChem CID155567768
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name6-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-6,8-diamine
SMILESCc1nnc2n1-c1ccc(N)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C18H18ClN5/c1-11-22-23-18-9-7-16(21-14-5-2-12(19)3-6-14)15-10-13(20)4-8-17(15)24(11)18/h2-6,8,10,16,21H,7,9,20H2,1H3
InChIKeyQJLQVINRJDSYPJ-UHFFFAOYSA-N
XLogP3.91
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-6,8-diamine?
The IUPAC name of 6-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-6,8-diamine (CID 155567768) is 6-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-6,8-diamine.
What is the SMILES notation for 6-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-6,8-diamine?
The canonical SMILES for 6-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-6,8-diamine is Cc1nnc2n1-c1ccc(N)cc1C(Nc1ccc(Cl)cc1)CC2.
What is the InChIKey of 6-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-6,8-diamine?
The InChIKey is QJLQVINRJDSYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-11-22-23-18-9-7-16(21-14-5-2-12(19)3-6-14)15-10-13(20)4-8-17(15)24(11)18/h2-6,8,10,16,21H,7,9,20H2,1H3.
What are the key properties of 6-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-6,8-diamine?
6-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-6,8-diamine has a molecular weight of 339.83 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine-6,8-diamine is sourced from PubChem (CID 155567768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).