7-[[benzyl(chloro)amino]methyl]-2-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]azepin-5-one

C21H16Cl2N4O — CID 90712535

IUPAC7-[[benzyl(chloro)amino]methyl]-2-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]azepin-5-one
SMILESO=c1cc(CN(Cl)Cc2ccccc2)ccc2nc(-c3ccc(Cl)cc3)nn12
InChIInChI=1S/C21H16Cl2N4O/c22-18-9-7-17(8-10-18)21-24-19-11-6-16(12-20(28)27(19)25-21)14-26(23)13-15-4-2-1-3-5-15/h1-12H,13-14H2
InChIKeyAKUOPNZNRSNRBR-UHFFFAOYSA-N
MW411.29 g/mol
LogP4.57
Rot. Bonds5

About 7-[[benzyl(chloro)amino]methyl]-2-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]azepin-5-one

7-[[benzyl(chloro)amino]methyl]-2-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]azepin-5-one (PubChem CID 90712535) has the molecular formula C21H16Cl2N4O and a molecular weight of 411.29 g/mol. Its IUPAC name is 7-[[benzyl(chloro)amino]methyl]-2-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]azepin-5-one.

Molecular Properties

Compound Name7-[[benzyl(chloro)amino]methyl]-2-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]azepin-5-one
PubChem CID90712535
Molecular FormulaC21H16Cl2N4O
Molecular Weight411.29 g/mol
Exact Mass410.07
IUPAC Name7-[[benzyl(chloro)amino]methyl]-2-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]azepin-5-one
SMILESO=c1cc(CN(Cl)Cc2ccccc2)ccc2nc(-c3ccc(Cl)cc3)nn12
InChIInChI=1S/C21H16Cl2N4O/c22-18-9-7-17(8-10-18)21-24-19-11-6-16(12-20(28)27(19)25-21)14-26(23)13-15-4-2-1-3-5-15/h1-12H,13-14H2
InChIKeyAKUOPNZNRSNRBR-UHFFFAOYSA-N
XLogP4.57
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[benzyl(chloro)amino]methyl]-2-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]azepin-5-one?
The IUPAC name of 7-[[benzyl(chloro)amino]methyl]-2-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]azepin-5-one (CID 90712535) is 7-[[benzyl(chloro)amino]methyl]-2-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]azepin-5-one.
What is the SMILES notation for 7-[[benzyl(chloro)amino]methyl]-2-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]azepin-5-one?
The canonical SMILES for 7-[[benzyl(chloro)amino]methyl]-2-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]azepin-5-one is O=c1cc(CN(Cl)Cc2ccccc2)ccc2nc(-c3ccc(Cl)cc3)nn12.
What is the InChIKey of 7-[[benzyl(chloro)amino]methyl]-2-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]azepin-5-one?
The InChIKey is AKUOPNZNRSNRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O/c22-18-9-7-17(8-10-18)21-24-19-11-6-16(12-20(28)27(19)25-21)14-26(23)13-15-4-2-1-3-5-15/h1-12H,13-14H2.
What are the key properties of 7-[[benzyl(chloro)amino]methyl]-2-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]azepin-5-one?
7-[[benzyl(chloro)amino]methyl]-2-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]azepin-5-one has a molecular weight of 411.29 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[benzyl(chloro)amino]methyl]-2-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]azepin-5-one is sourced from PubChem (CID 90712535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).