4-(chloromethyl)triazolo[4,5-i][1,2]benzodiazepine

C10H6ClN5 — CID 67858203

IUPAC4-(chloromethyl)triazolo[4,5-i][1,2]benzodiazepine
SMILESClCc1cc2cccnnc2c2nnnc12
InChIInChI=1S/C10H6ClN5/c11-5-7-4-6-2-1-3-12-13-8(6)10-9(7)14-16-15-10/h1-4H,5H2
InChIKeyIOAUSVBKMREKCW-UHFFFAOYSA-N
MW231.65 g/mol
LogP1.71
Rot. Bonds1

About 4-(chloromethyl)triazolo[4,5-i][1,2]benzodiazepine

4-(chloromethyl)triazolo[4,5-i][1,2]benzodiazepine (PubChem CID 67858203) has the molecular formula C10H6ClN5 and a molecular weight of 231.65 g/mol. Its IUPAC name is 4-(chloromethyl)triazolo[4,5-i][1,2]benzodiazepine.

Molecular Properties

Compound Name4-(chloromethyl)triazolo[4,5-i][1,2]benzodiazepine
PubChem CID67858203
Molecular FormulaC10H6ClN5
Molecular Weight231.65 g/mol
Exact Mass231.03
IUPAC Name4-(chloromethyl)triazolo[4,5-i][1,2]benzodiazepine
SMILESClCc1cc2cccnnc2c2nnnc12
InChIInChI=1S/C10H6ClN5/c11-5-7-4-6-2-1-3-12-13-8(6)10-9(7)14-16-15-10/h1-4H,5H2
InChIKeyIOAUSVBKMREKCW-UHFFFAOYSA-N
XLogP1.71
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.65
LogP ≤ 51.71
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 4-(chloromethyl)triazolo[4,5-i][1,2]benzodiazepine?
The IUPAC name of 4-(chloromethyl)triazolo[4,5-i][1,2]benzodiazepine (CID 67858203) is 4-(chloromethyl)triazolo[4,5-i][1,2]benzodiazepine.
What is the SMILES notation for 4-(chloromethyl)triazolo[4,5-i][1,2]benzodiazepine?
The canonical SMILES for 4-(chloromethyl)triazolo[4,5-i][1,2]benzodiazepine is ClCc1cc2cccnnc2c2nnnc12.
What is the InChIKey of 4-(chloromethyl)triazolo[4,5-i][1,2]benzodiazepine?
The InChIKey is IOAUSVBKMREKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN5/c11-5-7-4-6-2-1-3-12-13-8(6)10-9(7)14-16-15-10/h1-4H,5H2.
What are the key properties of 4-(chloromethyl)triazolo[4,5-i][1,2]benzodiazepine?
4-(chloromethyl)triazolo[4,5-i][1,2]benzodiazepine has a molecular weight of 231.65 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)triazolo[4,5-i][1,2]benzodiazepine is sourced from PubChem (CID 67858203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).