6-(4-chlorophenyl)-1-methyl-4-[nitro(phenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine

C23H17ClN6O2 — CID 142639803

IUPAC6-(4-chlorophenyl)-1-methyl-4-[nitro(phenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NN2C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C23H17ClN6O2/c1-15-25-26-23-28(15)20-10-6-5-9-19(20)21(16-11-13-18(24)14-12-16)27-29(23)22(30(31)32)17-7-3-2-4-8-17/h2-14,22H,1H3
InChIKeyKEHVPQJTBJDUOE-UHFFFAOYSA-N
MW444.88 g/mol
LogP4.78
Rot. Bonds4

About 6-(4-chlorophenyl)-1-methyl-4-[nitro(phenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine

6-(4-chlorophenyl)-1-methyl-4-[nitro(phenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine (PubChem CID 142639803) has the molecular formula C23H17ClN6O2 and a molecular weight of 444.88 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1-methyl-4-[nitro(phenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-1-methyl-4-[nitro(phenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
PubChem CID142639803
Molecular FormulaC23H17ClN6O2
Molecular Weight444.88 g/mol
Exact Mass444.11
IUPAC Name6-(4-chlorophenyl)-1-methyl-4-[nitro(phenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NN2C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C23H17ClN6O2/c1-15-25-26-23-28(15)20-10-6-5-9-19(20)21(16-11-13-18(24)14-12-16)27-29(23)22(30(31)32)17-7-3-2-4-8-17/h2-14,22H,1H3
InChIKeyKEHVPQJTBJDUOE-UHFFFAOYSA-N
XLogP4.78
TPSA89.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(4-chlorophenyl)-1-methyl-4-[nitro(phenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine 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 6-(4-chlorophenyl)-1-methyl-4-[nitro(phenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine?
The IUPAC name of 6-(4-chlorophenyl)-1-methyl-4-[nitro(phenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine (CID 142639803) is 6-(4-chlorophenyl)-1-methyl-4-[nitro(phenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine.
What is the SMILES notation for 6-(4-chlorophenyl)-1-methyl-4-[nitro(phenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine?
The canonical SMILES for 6-(4-chlorophenyl)-1-methyl-4-[nitro(phenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine is Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NN2C(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 6-(4-chlorophenyl)-1-methyl-4-[nitro(phenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine?
The InChIKey is KEHVPQJTBJDUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN6O2/c1-15-25-26-23-28(15)20-10-6-5-9-19(20)21(16-11-13-18(24)14-12-16)27-29(23)22(30(31)32)17-7-3-2-4-8-17/h2-14,22H,1H3.
What are the key properties of 6-(4-chlorophenyl)-1-methyl-4-[nitro(phenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine?
6-(4-chlorophenyl)-1-methyl-4-[nitro(phenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine has a molecular weight of 444.88 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-1-methyl-4-[nitro(phenyl)methyl]-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine is sourced from PubChem (CID 142639803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).