1-[(2,6-dichlorophenyl)methyl]-N-(5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)-1,2,4-triazole-3-carboxamide

C22H18Cl2N6O — CID 162696656

IUPAC1-[(2,6-dichlorophenyl)methyl]-N-(5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1CCc2ccccc2-n2ccnc21)c1ncn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C22H18Cl2N6O/c23-16-5-3-6-17(24)15(16)12-29-13-26-20(28-29)22(31)27-18-9-8-14-4-1-2-7-19(14)30-11-10-25-21(18)30/h1-7,10-11,13,18H,8-9,12H2,(H,27,31)
InChIKeyZGFSSODFPHSORY-UHFFFAOYSA-N
MW453.33 g/mol
LogP4.24
Rot. Bonds4

About 1-[(2,6-dichlorophenyl)methyl]-N-(5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)-1,2,4-triazole-3-carboxamide

1-[(2,6-dichlorophenyl)methyl]-N-(5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)-1,2,4-triazole-3-carboxamide (PubChem CID 162696656) has the molecular formula C22H18Cl2N6O and a molecular weight of 453.33 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-N-(5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-N-(5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)-1,2,4-triazole-3-carboxamide
PubChem CID162696656
Molecular FormulaC22H18Cl2N6O
Molecular Weight453.33 g/mol
Exact Mass452.09
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-N-(5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1CCc2ccccc2-n2ccnc21)c1ncn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C22H18Cl2N6O/c23-16-5-3-6-17(24)15(16)12-29-13-26-20(28-29)22(31)27-18-9-8-14-4-1-2-7-19(14)30-11-10-25-21(18)30/h1-7,10-11,13,18H,8-9,12H2,(H,27,31)
InChIKeyZGFSSODFPHSORY-UHFFFAOYSA-N
XLogP4.24
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-N-(5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-N-(5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)-1,2,4-triazole-3-carboxamide (CID 162696656) is 1-[(2,6-dichlorophenyl)methyl]-N-(5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-N-(5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-N-(5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)-1,2,4-triazole-3-carboxamide is O=C(NC1CCc2ccccc2-n2ccnc21)c1ncn(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-N-(5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)-1,2,4-triazole-3-carboxamide?
The InChIKey is ZGFSSODFPHSORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N6O/c23-16-5-3-6-17(24)15(16)12-29-13-26-20(28-29)22(31)27-18-9-8-14-4-1-2-7-19(14)30-11-10-25-21(18)30/h1-7,10-11,13,18H,8-9,12H2,(H,27,31).
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-N-(5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)-1,2,4-triazole-3-carboxamide?
1-[(2,6-dichlorophenyl)methyl]-N-(5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)-1,2,4-triazole-3-carboxamide has a molecular weight of 453.33 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-N-(5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162696656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).