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

C16H11Cl2N5 — CID 21495134

IUPAC7-chloro-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClCc1nnc2n1-c1cccc(Cl)c1C(c1ccccn1)=NC2
InChIInChI=1S/C16H11Cl2N5/c17-8-13-21-22-14-9-20-16(11-5-1-2-7-19-11)15-10(18)4-3-6-12(15)23(13)14/h1-7H,8-9H2
InChIKeyOJVMZPYQTRAZKQ-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.41
Rot. Bonds2

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

7-chloro-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 21495134) has the molecular formula C16H11Cl2N5 and a molecular weight of 344.21 g/mol. Its IUPAC name is 7-chloro-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name7-chloro-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID21495134
Molecular FormulaC16H11Cl2N5
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name7-chloro-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClCc1nnc2n1-c1cccc(Cl)c1C(c1ccccn1)=NC2
InChIInChI=1S/C16H11Cl2N5/c17-8-13-21-22-14-9-20-16(11-5-1-2-7-19-11)15-10(18)4-3-6-12(15)23(13)14/h1-7H,8-9H2
InChIKeyOJVMZPYQTRAZKQ-UHFFFAOYSA-N
XLogP3.41
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.41
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-chloro-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 7-chloro-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 21495134) is 7-chloro-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 7-chloro-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 7-chloro-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is ClCc1nnc2n1-c1cccc(Cl)c1C(c1ccccn1)=NC2.
What is the InChIKey of 7-chloro-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is OJVMZPYQTRAZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N5/c17-8-13-21-22-14-9-20-16(11-5-1-2-7-19-11)15-10(18)4-3-6-12(15)23(13)14/h1-7H,8-9H2.
What are the key properties of 7-chloro-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
7-chloro-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 344.21 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 21495134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).