2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C20H15N5O4 — CID 66502473

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1ccc(-c2ccnc3nc(-c4ccc5c(c4)OCCCO5)nn23)cc1
InChIInChI=1S/C20H15N5O4/c26-25(27)15-5-2-13(3-6-15)16-8-9-21-20-22-19(23-24(16)20)14-4-7-17-18(12-14)29-11-1-10-28-17/h2-9,12H,1,10-11H2
InChIKeyODVFZMRSSXNJGH-UHFFFAOYSA-N
MW389.37 g/mol
LogP3.53
Rot. Bonds3

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 66502473) has the molecular formula C20H15N5O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID66502473
Molecular FormulaC20H15N5O4
Molecular Weight389.37 g/mol
Exact Mass389.11
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1ccc(-c2ccnc3nc(-c4ccc5c(c4)OCCCO5)nn23)cc1
InChIInChI=1S/C20H15N5O4/c26-25(27)15-5-2-13(3-6-15)16-8-9-21-20-22-19(23-24(16)20)14-4-7-17-18(12-14)29-11-1-10-28-17/h2-9,12H,1,10-11H2
InChIKeyODVFZMRSSXNJGH-UHFFFAOYSA-N
XLogP3.53
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 53.53
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'}

Analyze 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66508181
2-methyl-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 43841109
7-(3-nitrophenyl)-2-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66497839
7-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66502361
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66502311
11-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66502011
9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
CID 15048231
10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 15048232
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-naphthalen-1-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66502469
7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 71905169
11-(3,5-dichlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508858
11-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508886

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 66502473) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is O=[N+]([O-])c1ccc(-c2ccnc3nc(-c4ccc5c(c4)OCCCO5)nn23)cc1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ODVFZMRSSXNJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4/c26-25(27)15-5-2-13(3-6-15)16-8-9-21-20-22-19(23-24(16)20)14-4-7-17-18(12-14)29-11-1-10-28-17/h2-9,12H,1,10-11H2.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 389.37 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-(4-nitrophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 66502473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).