N-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

C26H26ClN5 — CID 155531898

IUPACN-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
SMILESCc1nnc2n1-c1ccc(-c3ccc(N(C)C)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C26H26ClN5/c1-17-29-30-26-15-13-24(28-21-9-7-20(27)8-10-21)23-16-19(6-14-25(23)32(17)26)18-4-11-22(12-5-18)31(2)3/h4-12,14,16,24,28H,13,15H2,1-3H3
InChIKeyBDYDYXUOQPJZFO-UHFFFAOYSA-N
MW443.98 g/mol
LogP6.06
Rot. Bonds4

About N-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

N-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine (PubChem CID 155531898) has the molecular formula C26H26ClN5 and a molecular weight of 443.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
PubChem CID155531898
Molecular FormulaC26H26ClN5
Molecular Weight443.98 g/mol
Exact Mass443.19
IUPAC NameN-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
SMILESCc1nnc2n1-c1ccc(-c3ccc(N(C)C)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C26H26ClN5/c1-17-29-30-26-15-13-24(28-21-9-7-20(27)8-10-21)23-16-19(6-14-25(23)32(17)26)18-4-11-22(12-5-18)31(2)3/h4-12,14,16,24,28H,13,15H2,1-3H3
InChIKeyBDYDYXUOQPJZFO-UHFFFAOYSA-N
XLogP6.06
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The IUPAC name of N-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine (CID 155531898) is N-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine.
What is the SMILES notation for N-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The canonical SMILES for N-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine is Cc1nnc2n1-c1ccc(-c3ccc(N(C)C)cc3)cc1C(Nc1ccc(Cl)cc1)CC2.
What is the InChIKey of N-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The InChIKey is BDYDYXUOQPJZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5/c1-17-29-30-26-15-13-24(28-21-9-7-20(27)8-10-21)23-16-19(6-14-25(23)32(17)26)18-4-11-22(12-5-18)31(2)3/h4-12,14,16,24,28H,13,15H2,1-3H3.
What are the key properties of N-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
N-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine has a molecular weight of 443.98 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine is sourced from PubChem (CID 155531898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).