(8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate

C19H15N5O4 — CID 19865828

IUPAC(8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate
SMILESCC(=O)OCc1nnc2n1-c1ccc([N+](=O)[O-])cc1C(c1ccccc1)=NC2
InChIInChI=1S/C19H15N5O4/c1-12(25)28-11-18-22-21-17-10-20-19(13-5-3-2-4-6-13)15-9-14(24(26)27)7-8-16(15)23(17)18/h2-9H,10-11H2,1H3
InChIKeyBJRBYKKOEYKYSO-UHFFFAOYSA-N
MW377.36 g/mol
LogP2.59
Rot. Bonds4

About (8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate

(8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate (PubChem CID 19865828) has the molecular formula C19H15N5O4 and a molecular weight of 377.36 g/mol. Its IUPAC name is (8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate.

Molecular Properties

Compound Name(8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate
PubChem CID19865828
Molecular FormulaC19H15N5O4
Molecular Weight377.36 g/mol
Exact Mass377.11
IUPAC Name(8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate
SMILESCC(=O)OCc1nnc2n1-c1ccc([N+](=O)[O-])cc1C(c1ccccc1)=NC2
InChIInChI=1S/C19H15N5O4/c1-12(25)28-11-18-22-21-17-10-20-19(13-5-3-2-4-6-13)15-9-14(24(26)27)7-8-16(15)23(17)18/h2-9H,10-11H2,1H3
InChIKeyBJRBYKKOEYKYSO-UHFFFAOYSA-N
XLogP2.59
TPSA112.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 21450833
N-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine
CID 21497506
8-methoxy-6-phenyl-1-(phenylmethoxymethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 70508836
2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
CID 12923440
(4-nitrophenyl) 3-(9-chloro-1-oxo-7-phenyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate
CID 21441597
potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride
CID 67873195
(8-methylsulfanyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol
CID 70359532
1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 154094936
2-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]isoindole-1,3-dione
CID 12612425
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
(2S,3S,4S,5R,6R)-6-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 3083404
8-bromo-1-butyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 13343345

Frequently Asked Questions

What is the IUPAC name of (8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate?
The IUPAC name of (8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate (CID 19865828) is (8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate.
What is the SMILES notation for (8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate?
The canonical SMILES for (8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate is CC(=O)OCc1nnc2n1-c1ccc([N+](=O)[O-])cc1C(c1ccccc1)=NC2.
What is the InChIKey of (8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate?
The InChIKey is BJRBYKKOEYKYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O4/c1-12(25)28-11-18-22-21-17-10-20-19(13-5-3-2-4-6-13)15-9-14(24(26)27)7-8-16(15)23(17)18/h2-9H,10-11H2,1H3.
What are the key properties of (8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate?
(8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate has a molecular weight of 377.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate is sourced from PubChem (CID 19865828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).