[6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol

C17H12FN5O3 — CID 21450833

IUPAC[6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1ccccc1F)=NCc1nnc(CO)n1-2
InChIInChI=1S/C17H12FN5O3/c18-13-4-2-1-3-11(13)17-12-7-10(23(25)26)5-6-14(12)22-15(8-19-17)20-21-16(22)9-24/h1-7,24H,8-9H2
InChIKeyOLGJAJLDSVGQMX-UHFFFAOYSA-N
MW353.31 g/mol
LogP2.16
Rot. Bonds3

About [6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol

[6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol (PubChem CID 21450833) has the molecular formula C17H12FN5O3 and a molecular weight of 353.31 g/mol. Its IUPAC name is [6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol.

Molecular Properties

Compound Name[6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
PubChem CID21450833
Molecular FormulaC17H12FN5O3
Molecular Weight353.31 g/mol
Exact Mass353.09
IUPAC Name[6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1ccccc1F)=NCc1nnc(CO)n1-2
InChIInChI=1S/C17H12FN5O3/c18-13-4-2-1-3-11(13)17-12-7-10(23(25)26)5-6-14(12)22-15(8-19-17)20-21-16(22)9-24/h1-7,24H,8-9H2
InChIKeyOLGJAJLDSVGQMX-UHFFFAOYSA-N
XLogP2.16
TPSA106.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate
CID 19865828
5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
CID 174351071
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
acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 70359440
1-(chloromethyl)-6-(2-fluorophenyl)-7-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21437312
8-chloro-6-(2-fluorophenyl)-1-(methoxymethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 19865812
7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
CID 21441598
7-(2,6-difluorophenyl)-2-[3-(dipropylamino)propyl]-9-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
CID 21441609
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
(8-methylsulfanyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol
CID 70359532
8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one;1-phenylpropan-2-amine
CID 90329252
N-(cyclopropylmethyl)-N-[[8-fluoro-6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]ethanamine
CID 21450827

Frequently Asked Questions

What is the IUPAC name of [6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
The IUPAC name of [6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol (CID 21450833) is [6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol.
What is the SMILES notation for [6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
The canonical SMILES for [6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol is O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1F)=NCc1nnc(CO)n1-2.
What is the InChIKey of [6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
The InChIKey is OLGJAJLDSVGQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5O3/c18-13-4-2-1-3-11(13)17-12-7-10(23(25)26)5-6-14(12)22-15(8-19-17)20-21-16(22)9-24/h1-7,24H,8-9H2.
What are the key properties of [6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol?
[6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol has a molecular weight of 353.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol is sourced from PubChem (CID 21450833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).