6-(3-aminophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one

C18H17N5O3 — CID 11792235

IUPAC6-(3-aminophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one
SMILESCOc1cc2c(cc1OC)C(c1cccc(N)c1)=Nn1c(n[nH]c1=O)C2
InChIInChI=1S/C18H17N5O3/c1-25-14-7-11-8-16-20-21-18(24)23(16)22-17(13(11)9-15(14)26-2)10-4-3-5-12(19)6-10/h3-7,9H,8,19H2,1-2H3,(H,21,24)
InChIKeyVJLMSRDMABRZKV-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.38
Rot. Bonds3

About 6-(3-aminophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one

6-(3-aminophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one (PubChem CID 11792235) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 6-(3-aminophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one.

Molecular Properties

Compound Name6-(3-aminophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one
PubChem CID11792235
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name6-(3-aminophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one
SMILESCOc1cc2c(cc1OC)C(c1cccc(N)c1)=Nn1c(n[nH]c1=O)C2
InChIInChI=1S/C18H17N5O3/c1-25-14-7-11-8-16-20-21-18(24)23(16)22-17(13(11)9-15(14)26-2)10-4-3-5-12(19)6-10/h3-7,9H,8,19H2,1-2H3,(H,21,24)
InChIKeyVJLMSRDMABRZKV-UHFFFAOYSA-N
XLogP1.38
TPSA107.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-Aminophenyl)-7,8-dimethoxy-3,5-dihydro-2,3-benzodiazepine-4-thione
CID 10639929
6-(4-Fluorophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one
CID 10316097
6-(4-Aminophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one
CID 10405673
8,9-Dimethoxy-6-(4-nitrophenyl)-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one
CID 10691241
8,9-Dimethoxy-6-phenyl-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one
CID 10711894
7-(3-Aminophenyl)-9,10-dimethoxy-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione
CID 10992508
9,10-Dimethoxy-7-(3-nitrophenyl)-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione
CID 11015074
5-(4-aminophenyl)-N,9-dimethyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
CID 11725554
8,9-Dimethoxy-6-(3-nitrophenyl)-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one
CID 11794206
7-(4-Aminophenyl)-9,10-dimethoxy-2,12-dihydro-[1,2,4]triazino[4,3-c][2,3]benzodiazepine-3,4-dione
CID 11825038
5-(4-aminophenyl)-N-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
CID 53957684
3-[(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 142737410

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one?
The IUPAC name of 6-(3-aminophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one (CID 11792235) is 6-(3-aminophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one.
What is the SMILES notation for 6-(3-aminophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one?
The canonical SMILES for 6-(3-aminophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one is COc1cc2c(cc1OC)C(c1cccc(N)c1)=Nn1c(n[nH]c1=O)C2.
What is the InChIKey of 6-(3-aminophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one?
The InChIKey is VJLMSRDMABRZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-25-14-7-11-8-16-20-21-18(24)23(16)22-17(13(11)9-15(14)26-2)10-4-3-5-12(19)6-10/h3-7,9H,8,19H2,1-2H3,(H,21,24).
What are the key properties of 6-(3-aminophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one?
6-(3-aminophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one has a molecular weight of 351.37 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminophenyl)-8,9-dimethoxy-2,11-dihydro-[1,2,4]triazolo[4,3-c][2,3]benzodiazepin-3-one is sourced from PubChem (CID 11792235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).