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

C16H12ClN5 — CID 21495139

IUPAC1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClCc1nnc2n1-c1ccccc1C(c1ccccn1)=NC2
InChIInChI=1S/C16H12ClN5/c17-9-14-20-21-15-10-19-16(12-6-3-4-8-18-12)11-5-1-2-7-13(11)22(14)15/h1-8H,9-10H2
InChIKeyHINGQJGDWIPMRU-UHFFFAOYSA-N
MW309.76 g/mol
LogP2.75
Rot. Bonds2

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

1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 21495139) has the molecular formula C16H12ClN5 and a molecular weight of 309.76 g/mol. Its IUPAC name is 1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID21495139
Molecular FormulaC16H12ClN5
Molecular Weight309.76 g/mol
Exact Mass309.08
IUPAC Name1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESClCc1nnc2n1-c1ccccc1C(c1ccccn1)=NC2
InChIInChI=1S/C16H12ClN5/c17-9-14-20-21-15-10-19-16(12-6-3-4-8-18-12)11-5-1-2-7-13(11)22(14)15/h1-8H,9-10H2
InChIKeyHINGQJGDWIPMRU-UHFFFAOYSA-N
XLogP2.75
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 52.75
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 1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 21495139) is 1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is ClCc1nnc2n1-c1ccccc1C(c1ccccn1)=NC2.
What is the InChIKey of 1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is HINGQJGDWIPMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5/c17-9-14-20-21-15-10-19-16(12-6-3-4-8-18-12)11-5-1-2-7-13(11)22(14)15/h1-8H,9-10H2.
What are the key properties of 1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 309.76 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 21495139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).