1-[4-methyl-1-(3-nitrophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]ethanone

C19H17N5O3 — CID 122375996

IUPAC1-[4-methyl-1-(3-nitrophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]ethanone
SMILESCC(=O)N1CC(C)c2nnc(-c3cccc([N+](=O)[O-])c3)n2-c2ccccc21
InChIInChI=1S/C19H17N5O3/c1-12-11-22(13(2)25)16-8-3-4-9-17(16)23-18(12)20-21-19(23)14-6-5-7-15(10-14)24(26)27/h3-10,12H,11H2,1-2H3
InChIKeyLAGQAIWEZXXTBZ-UHFFFAOYSA-N
MW363.38 g/mol
LogP3.31
Rot. Bonds2

About 1-[4-methyl-1-(3-nitrophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]ethanone

1-[4-methyl-1-(3-nitrophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]ethanone (PubChem CID 122375996) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 1-[4-methyl-1-(3-nitrophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-1-(3-nitrophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]ethanone
PubChem CID122375996
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name1-[4-methyl-1-(3-nitrophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]ethanone
SMILESCC(=O)N1CC(C)c2nnc(-c3cccc([N+](=O)[O-])c3)n2-c2ccccc21
InChIInChI=1S/C19H17N5O3/c1-12-11-22(13(2)25)16-8-3-4-9-17(16)23-18(12)20-21-19(23)14-6-5-7-15(10-14)24(26)27/h3-10,12H,11H2,1-2H3
InChIKeyLAGQAIWEZXXTBZ-UHFFFAOYSA-N
XLogP3.31
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-methyl-1-(3-nitrophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]ethanone?
The IUPAC name of 1-[4-methyl-1-(3-nitrophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]ethanone (CID 122375996) is 1-[4-methyl-1-(3-nitrophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-1-(3-nitrophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]ethanone?
The canonical SMILES for 1-[4-methyl-1-(3-nitrophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]ethanone is CC(=O)N1CC(C)c2nnc(-c3cccc([N+](=O)[O-])c3)n2-c2ccccc21.
What is the InChIKey of 1-[4-methyl-1-(3-nitrophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]ethanone?
The InChIKey is LAGQAIWEZXXTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-12-11-22(13(2)25)16-8-3-4-9-17(16)23-18(12)20-21-19(23)14-6-5-7-15(10-14)24(26)27/h3-10,12H,11H2,1-2H3.
What are the key properties of 1-[4-methyl-1-(3-nitrophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]ethanone?
1-[4-methyl-1-(3-nitrophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]ethanone has a molecular weight of 363.38 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-1-(3-nitrophenyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]ethanone is sourced from PubChem (CID 122375996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).