6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine;2-methyl-5-(phenylmethoxymethyl)-1,3,4-oxadiazole

C30H28ClN5O2 — CID 144595396

IUPAC6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine;2-methyl-5-(phenylmethoxymethyl)-1,3,4-oxadiazole
SMILESCc1nnc(COCc2ccccc2)o1.Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=CC2C
InChIInChI=1S/C19H16ClN3.C11H12N2O2/c1-12-11-17(14-7-9-15(20)10-8-14)16-5-3-4-6-18(16)23-13(2)21-22-19(12)23;1-9-12-13-11(15-9)8-14-7-10-5-3-2-4-6-10/h3-12H,1-2H3;2-6H,7-8H2,1H3
InChIKeyWVBCWPDRZNKSEH-UHFFFAOYSA-N
MW526.04 g/mol
LogP6.87
Rot. Bonds5

About 6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine;2-methyl-5-(phenylmethoxymethyl)-1,3,4-oxadiazole

6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine;2-methyl-5-(phenylmethoxymethyl)-1,3,4-oxadiazole (PubChem CID 144595396) has the molecular formula C30H28ClN5O2 and a molecular weight of 526.04 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine;2-methyl-5-(phenylmethoxymethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine;2-methyl-5-(phenylmethoxymethyl)-1,3,4-oxadiazole
PubChem CID144595396
Molecular FormulaC30H28ClN5O2
Molecular Weight526.04 g/mol
Exact Mass525.19
IUPAC Name6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine;2-methyl-5-(phenylmethoxymethyl)-1,3,4-oxadiazole
SMILESCc1nnc(COCc2ccccc2)o1.Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=CC2C
InChIInChI=1S/C19H16ClN3.C11H12N2O2/c1-12-11-17(14-7-9-15(20)10-8-14)16-5-3-4-6-18(16)23-13(2)21-22-19(12)23;1-9-12-13-11(15-9)8-14-7-10-5-3-2-4-6-10/h3-12H,1-2H3;2-6H,7-8H2,1H3
InChIKeyWVBCWPDRZNKSEH-UHFFFAOYSA-N
XLogP6.87
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.04
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine;2-methyl-5-(phenylmethoxymethyl)-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine;2-methyl-5-(phenylmethoxymethyl)-1,3,4-oxadiazole?
The IUPAC name of 6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine;2-methyl-5-(phenylmethoxymethyl)-1,3,4-oxadiazole (CID 144595396) is 6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine;2-methyl-5-(phenylmethoxymethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine;2-methyl-5-(phenylmethoxymethyl)-1,3,4-oxadiazole?
The canonical SMILES for 6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine;2-methyl-5-(phenylmethoxymethyl)-1,3,4-oxadiazole is Cc1nnc(COCc2ccccc2)o1.Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=CC2C.
What is the InChIKey of 6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine;2-methyl-5-(phenylmethoxymethyl)-1,3,4-oxadiazole?
The InChIKey is WVBCWPDRZNKSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3.C11H12N2O2/c1-12-11-17(14-7-9-15(20)10-8-14)16-5-3-4-6-18(16)23-13(2)21-22-19(12)23;1-9-12-13-11(15-9)8-14-7-10-5-3-2-4-6-10/h3-12H,1-2H3;2-6H,7-8H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine;2-methyl-5-(phenylmethoxymethyl)-1,3,4-oxadiazole?
6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine;2-methyl-5-(phenylmethoxymethyl)-1,3,4-oxadiazole has a molecular weight of 526.04 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine;2-methyl-5-(phenylmethoxymethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 144595396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).