1-benzyl-8-methylsulfinyl-6-(2-nitrophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C24H19N5O3S — CID 21489316

IUPAC1-benzyl-8-methylsulfinyl-6-(2-nitrophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCS(=O)c1ccc2c(c1)C(c1ccccc1[N+](=O)[O-])=NCc1nnc(Cc3ccccc3)n1-2
InChIInChI=1S/C24H19N5O3S/c1-33(32)17-11-12-20-19(14-17)24(18-9-5-6-10-21(18)29(30)31)25-15-23-27-26-22(28(20)23)13-16-7-3-2-4-8-16/h2-12,14H,13,15H2,1H3
InChIKeyGOWPSPFUAUOEOL-UHFFFAOYSA-N
MW457.52 g/mol
LogP3.85
Rot. Bonds5

About 1-benzyl-8-methylsulfinyl-6-(2-nitrophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

1-benzyl-8-methylsulfinyl-6-(2-nitrophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 21489316) has the molecular formula C24H19N5O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is 1-benzyl-8-methylsulfinyl-6-(2-nitrophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name1-benzyl-8-methylsulfinyl-6-(2-nitrophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID21489316
Molecular FormulaC24H19N5O3S
Molecular Weight457.52 g/mol
Exact Mass457.12
IUPAC Name1-benzyl-8-methylsulfinyl-6-(2-nitrophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCS(=O)c1ccc2c(c1)C(c1ccccc1[N+](=O)[O-])=NCc1nnc(Cc3ccccc3)n1-2
InChIInChI=1S/C24H19N5O3S/c1-33(32)17-11-12-20-19(14-17)24(18-9-5-6-10-21(18)29(30)31)25-15-23-27-26-22(28(20)23)13-16-7-3-2-4-8-16/h2-12,14H,13,15H2,1H3
InChIKeyGOWPSPFUAUOEOL-UHFFFAOYSA-N
XLogP3.85
TPSA103.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.85
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-methylsulfinyl-6-(2-nitrophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 1-benzyl-8-methylsulfinyl-6-(2-nitrophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 21489316) is 1-benzyl-8-methylsulfinyl-6-(2-nitrophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 1-benzyl-8-methylsulfinyl-6-(2-nitrophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 1-benzyl-8-methylsulfinyl-6-(2-nitrophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CS(=O)c1ccc2c(c1)C(c1ccccc1[N+](=O)[O-])=NCc1nnc(Cc3ccccc3)n1-2.
What is the InChIKey of 1-benzyl-8-methylsulfinyl-6-(2-nitrophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is GOWPSPFUAUOEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3S/c1-33(32)17-11-12-20-19(14-17)24(18-9-5-6-10-21(18)29(30)31)25-15-23-27-26-22(28(20)23)13-16-7-3-2-4-8-16/h2-12,14H,13,15H2,1H3.
What are the key properties of 1-benzyl-8-methylsulfinyl-6-(2-nitrophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
1-benzyl-8-methylsulfinyl-6-(2-nitrophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 457.52 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-methylsulfinyl-6-(2-nitrophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 21489316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).