1-(chloromethyl)-6-(2-fluorophenyl)-7-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C17H11ClFN5O2 — CID 21437312

IUPAC1-(chloromethyl)-6-(2-fluorophenyl)-7-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESO=[N+]([O-])c1cccc2c1C(c1ccccc1F)=NCc1nnc(CCl)n1-2
InChIInChI=1S/C17H11ClFN5O2/c18-8-14-21-22-15-9-20-17(10-4-1-2-5-11(10)19)16-12(23(14)15)6-3-7-13(16)24(25)26/h1-7H,8-9H2
InChIKeyUCCTYYHWNQEKHZ-UHFFFAOYSA-N
MW371.76 g/mol
LogP3.40
Rot. Bonds3

About 1-(chloromethyl)-6-(2-fluorophenyl)-7-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

1-(chloromethyl)-6-(2-fluorophenyl)-7-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 21437312) has the molecular formula C17H11ClFN5O2 and a molecular weight of 371.76 g/mol. Its IUPAC name is 1-(chloromethyl)-6-(2-fluorophenyl)-7-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name1-(chloromethyl)-6-(2-fluorophenyl)-7-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID21437312
Molecular FormulaC17H11ClFN5O2
Molecular Weight371.76 g/mol
Exact Mass371.06
IUPAC Name1-(chloromethyl)-6-(2-fluorophenyl)-7-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESO=[N+]([O-])c1cccc2c1C(c1ccccc1F)=NCc1nnc(CCl)n1-2
InChIInChI=1S/C17H11ClFN5O2/c18-8-14-21-22-15-9-20-17(10-4-1-2-5-11(10)19)16-12(23(14)15)6-3-7-13(16)24(25)26/h1-7H,8-9H2
InChIKeyUCCTYYHWNQEKHZ-UHFFFAOYSA-N
XLogP3.40
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.76
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 21450833
1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21495139
7-chloro-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21495134
7-bromo-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21495154
7-(2,6-difluorophenyl)-9-nitro-2-prop-2-enyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
CID 21441668
1-benzyl-8-methylsulfinyl-6-(2-nitrophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21489316
6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 173429776
1-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 154087652
1,2-difluoro-3-(2-fluorophenyl)-4-nitrobenzene
CID 46314527
N,N-dimethyl-1-(9-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine
CID 70090326
N-[[6-(2-fluorophenyl)-8-propan-2-ylsulfanyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-methylmethanamine
CID 21420450
N-[[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-methylprop-2-en-1-amine
CID 21437319

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-6-(2-fluorophenyl)-7-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 1-(chloromethyl)-6-(2-fluorophenyl)-7-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 21437312) is 1-(chloromethyl)-6-(2-fluorophenyl)-7-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 1-(chloromethyl)-6-(2-fluorophenyl)-7-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 1-(chloromethyl)-6-(2-fluorophenyl)-7-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is O=[N+]([O-])c1cccc2c1C(c1ccccc1F)=NCc1nnc(CCl)n1-2.
What is the InChIKey of 1-(chloromethyl)-6-(2-fluorophenyl)-7-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is UCCTYYHWNQEKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN5O2/c18-8-14-21-22-15-9-20-17(10-4-1-2-5-11(10)19)16-12(23(14)15)6-3-7-13(16)24(25)26/h1-7H,8-9H2.
What are the key properties of 1-(chloromethyl)-6-(2-fluorophenyl)-7-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
1-(chloromethyl)-6-(2-fluorophenyl)-7-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 371.76 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-6-(2-fluorophenyl)-7-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 21437312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).