About 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile
3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile (PubChem CID 10143705) has the molecular formula C29H19ClN10
and a molecular weight of 542.99 g/mol. Its IUPAC name is 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile.
Molecular Properties
| Compound Name | 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile |
|---|
| PubChem CID | 10143705 |
|---|
| Molecular Formula | C29H19ClN10 |
|---|
| Molecular Weight | 542.99 g/mol |
|---|
| Exact Mass | 542.15 |
|---|
| IUPAC Name | 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile |
|---|
| SMILES | Cn1cncc1C(c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12)n1ccnc1-c1cccc(C#N)c1 |
|---|
| InChI | InChI=1S/C29H19ClN10/c1-38-17-32-16-25(38)27(39-11-10-33-28(39)21-6-2-4-18(12-21)15-31)20-8-9-24-23(14-20)26(19-5-3-7-22(30)13-19)34-29-35-36-37-40(24)29/h2-14,16-17,27H,1H3 |
|---|
| InChIKey | HZWGQKNPLTYBDH-UHFFFAOYSA-N |
|---|
| XLogP | 5.10 |
|---|
| TPSA | 115.40 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 542.99 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile?
The IUPAC name of 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile (CID 10143705) is 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile?
The canonical SMILES for 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile is Cn1cncc1C(c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12)n1ccnc1-c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile?
The InChIKey is HZWGQKNPLTYBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClN10/c1-38-17-32-16-25(38)27(39-11-10-33-28(39)21-6-2-4-18(12-21)15-31)20-8-9-24-23(14-20)26(19-5-3-7-22(30)13-19)34-29-35-36-37-40(24)29/h2-14,16-17,27H,1H3.
What are the key properties of 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile?
3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile has a molecular weight of 542.99 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methyl]imidazol-2-yl]benzonitrile is sourced from PubChem (CID 10143705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).