9-bromo-1-(chloromethyl)-6-(4-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C17H11BrClFN4 — CID 21437314

IUPAC9-bromo-1-(chloromethyl)-6-(4-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFc1ccc(C2=NCc3nnc(CCl)n3-c3cc(Br)ccc32)cc1
InChIInChI=1S/C17H11BrClFN4/c18-11-3-6-13-14(7-11)24-15(8-19)22-23-16(24)9-21-17(13)10-1-4-12(20)5-2-10/h1-7H,8-9H2
InChIKeyWMPSCUFIEOFTGR-UHFFFAOYSA-N
MW405.66 g/mol
LogP4.26
Rot. Bonds2

About 9-bromo-1-(chloromethyl)-6-(4-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

9-bromo-1-(chloromethyl)-6-(4-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 21437314) has the molecular formula C17H11BrClFN4 and a molecular weight of 405.66 g/mol. Its IUPAC name is 9-bromo-1-(chloromethyl)-6-(4-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name9-bromo-1-(chloromethyl)-6-(4-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID21437314
Molecular FormulaC17H11BrClFN4
Molecular Weight405.66 g/mol
Exact Mass403.98
IUPAC Name9-bromo-1-(chloromethyl)-6-(4-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFc1ccc(C2=NCc3nnc(CCl)n3-c3cc(Br)ccc32)cc1
InChIInChI=1S/C17H11BrClFN4/c18-11-3-6-13-14(7-11)24-15(8-19)22-23-16(24)9-21-17(13)10-1-4-12(20)5-2-10/h1-7H,8-9H2
InChIKeyWMPSCUFIEOFTGR-UHFFFAOYSA-N
XLogP4.26
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.66
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-1-(chloromethyl)-6-(4-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 9-bromo-1-(chloromethyl)-6-(4-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 21437314) is 9-bromo-1-(chloromethyl)-6-(4-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 9-bromo-1-(chloromethyl)-6-(4-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 9-bromo-1-(chloromethyl)-6-(4-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Fc1ccc(C2=NCc3nnc(CCl)n3-c3cc(Br)ccc32)cc1.
What is the InChIKey of 9-bromo-1-(chloromethyl)-6-(4-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is WMPSCUFIEOFTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClFN4/c18-11-3-6-13-14(7-11)24-15(8-19)22-23-16(24)9-21-17(13)10-1-4-12(20)5-2-10/h1-7H,8-9H2.
What are the key properties of 9-bromo-1-(chloromethyl)-6-(4-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
9-bromo-1-(chloromethyl)-6-(4-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 405.66 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1-(chloromethyl)-6-(4-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 21437314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).