7-bromo-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C16H11BrClN5 — CID 21495154

IUPAC7-bromo-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClCc1nnc2n1-c1cccc(Br)c1C(c1ccccn1)=NC2
InChIInChI=1S/C16H11BrClN5/c17-10-4-3-6-12-15(10)16(11-5-1-2-7-19-11)20-9-14-22-21-13(8-18)23(12)14/h1-7H,8-9H2
InChIKeyWFNIEQMQRKFAEH-UHFFFAOYSA-N
MW388.66 g/mol
LogP3.51
Rot. Bonds2

About 7-bromo-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

7-bromo-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 21495154) has the molecular formula C16H11BrClN5 and a molecular weight of 388.66 g/mol. Its IUPAC name is 7-bromo-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name7-bromo-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID21495154
Molecular FormulaC16H11BrClN5
Molecular Weight388.66 g/mol
Exact Mass386.99
IUPAC Name7-bromo-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClCc1nnc2n1-c1cccc(Br)c1C(c1ccccn1)=NC2
InChIInChI=1S/C16H11BrClN5/c17-10-4-3-6-12-15(10)16(11-5-1-2-7-19-11)20-9-14-22-21-13(8-18)23(12)14/h1-7H,8-9H2
InChIKeyWFNIEQMQRKFAEH-UHFFFAOYSA-N
XLogP3.51
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.66
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 7-bromo-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 7-bromo-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 21495154) is 7-bromo-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 7-bromo-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 7-bromo-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is ClCc1nnc2n1-c1cccc(Br)c1C(c1ccccn1)=NC2.
What is the InChIKey of 7-bromo-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is WFNIEQMQRKFAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClN5/c17-10-4-3-6-12-15(10)16(11-5-1-2-7-19-11)20-9-14-22-21-13(8-18)23(12)14/h1-7H,8-9H2.
What are the key properties of 7-bromo-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
7-bromo-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 388.66 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 21495154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).