5-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole

C24H22ClN5O — CID 126606535

IUPAC5-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=CC2Cc1nc(C(C)C)no1
InChIInChI=1S/C24H22ClN5O/c1-14(2)23-26-22(31-29-23)13-17-12-20(16-8-10-18(25)11-9-16)19-6-4-5-7-21(19)30-15(3)27-28-24(17)30/h4-12,14,17H,13H2,1-3H3
InChIKeyJGOSSMSKHDDKJP-UHFFFAOYSA-N
MW431.93 g/mol
LogP5.51
Rot. Bonds4

About 5-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 126606535) has the molecular formula C24H22ClN5O and a molecular weight of 431.93 g/mol. Its IUPAC name is 5-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID126606535
Molecular FormulaC24H22ClN5O
Molecular Weight431.93 g/mol
Exact Mass431.15
IUPAC Name5-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=CC2Cc1nc(C(C)C)no1
InChIInChI=1S/C24H22ClN5O/c1-14(2)23-26-22(31-29-23)13-17-12-20(16-8-10-18(25)11-9-16)19-6-4-5-7-21(19)30-15(3)27-28-24(17)30/h4-12,14,17H,13H2,1-3H3
InChIKeyJGOSSMSKHDDKJP-UHFFFAOYSA-N
XLogP5.51
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.93
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 126606535) is 5-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole is Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=CC2Cc1nc(C(C)C)no1.
What is the InChIKey of 5-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is JGOSSMSKHDDKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O/c1-14(2)23-26-22(31-29-23)13-17-12-20(16-8-10-18(25)11-9-16)19-6-4-5-7-21(19)30-15(3)27-28-24(17)30/h4-12,14,17H,13H2,1-3H3.
What are the key properties of 5-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 431.93 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 126606535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).