N,N-dimethyl-1-(9-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine

C18H17N7O2 — CID 70090326

IUPACN,N-dimethyl-1-(9-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine
SMILESCN(C)Cc1nnc2n1-c1cc([N+](=O)[O-])ccc1C(c1ccccn1)=NC2
InChIInChI=1S/C18H17N7O2/c1-23(2)11-17-22-21-16-10-20-18(14-5-3-4-8-19-14)13-7-6-12(25(26)27)9-15(13)24(16)17/h3-9H,10-11H2,1-2H3
InChIKeyKZSSHOGMMUYYMR-UHFFFAOYSA-N
MW363.38 g/mol
LogP1.98
Rot. Bonds4

About N,N-dimethyl-1-(9-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine

N,N-dimethyl-1-(9-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine (PubChem CID 70090326) has the molecular formula C18H17N7O2 and a molecular weight of 363.38 g/mol. Its IUPAC name is N,N-dimethyl-1-(9-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-(9-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine
PubChem CID70090326
Molecular FormulaC18H17N7O2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC NameN,N-dimethyl-1-(9-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine
SMILESCN(C)Cc1nnc2n1-c1cc([N+](=O)[O-])ccc1C(c1ccccn1)=NC2
InChIInChI=1S/C18H17N7O2/c1-23(2)11-17-22-21-16-10-20-18(14-5-3-4-8-19-14)13-7-6-12(25(26)27)9-15(13)24(16)17/h3-9H,10-11H2,1-2H3
InChIKeyKZSSHOGMMUYYMR-UHFFFAOYSA-N
XLogP1.98
TPSA102.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 51.98
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

1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21495139
[6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 21450833
(8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate
CID 19865828
7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
CID 21441598
2-[2-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethyl]isoindole-1,3-dione
CID 21494838
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
8,9-diethyl-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine
CID 155237187
4-nitro-2-pyridin-2-ylbenzenethiol
CID 135604753
N-methyl-4-nitro-2-pyridin-2-ylaniline
CID 58174468
N-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine
CID 21497506
8-bromo-1-(4-ethylpiperazin-1-yl)-6-pyridin-2-yl-9-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21492833

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(9-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine?
The IUPAC name of 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) is N,N-dimethyl-1-(9-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine.
What is the SMILES notation for N,N-dimethyl-1-(9-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine?
The canonical SMILES for N,N-dimethyl-1-(9-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine is CN(C)Cc1nnc2n1-c1cc([N+](=O)[O-])ccc1C(c1ccccn1)=NC2.
What is the InChIKey of N,N-dimethyl-1-(9-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine?
The InChIKey is KZSSHOGMMUYYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2/c1-23(2)11-17-22-21-16-10-20-18(14-5-3-4-8-19-14)13-7-6-12(25(26)27)9-15(13)24(16)17/h3-9H,10-11H2,1-2H3.
What are the key properties of N,N-dimethyl-1-(9-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine?
N,N-dimethyl-1-(9-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine has a molecular weight of 363.38 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(9-nitro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanamine is sourced from PubChem (CID 70090326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).