7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline

C20H16N6O2 — CID 133350243

IUPAC7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1)CN(c1cc(-c3ccccc3)nc3ncnn13)CC2
InChIInChI=1S/C20H16N6O2/c27-26(28)17-7-6-14-8-9-24(12-16(14)10-17)19-11-18(15-4-2-1-3-5-15)23-20-21-13-22-25(19)20/h1-7,10-11,13H,8-9,12H2
InChIKeyRRPDLLZUZVANGL-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.26
Rot. Bonds3

About 7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline

7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 133350243) has the molecular formula C20H16N6O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID133350243
Molecular FormulaC20H16N6O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc2c(c1)CN(c1cc(-c3ccccc3)nc3ncnn13)CC2
InChIInChI=1S/C20H16N6O2/c27-26(28)17-7-6-14-8-9-24(12-16(14)10-17)19-11-18(15-4-2-1-3-5-15)23-20-21-13-22-25(19)20/h1-7,10-11,13H,8-9,12H2
InChIKeyRRPDLLZUZVANGL-UHFFFAOYSA-N
XLogP3.26
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.26
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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Related Compounds

5-methoxy-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline
CID 133450471
7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 75378873
7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133350232
N-[(E)-(4-nitrophenyl)methylideneamino]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 86340080
1-(cyclopentylmethyl)-4-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-2-one
CID 133390857
N-cyclopropyl-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-amine
CID 127616496
7-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1-oxa-7-azaspiro[3.5]nonane
CID 138992021
4'-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)spiro[1,2-dihydroindene-3,2'-morpholine]
CID 133413447
7-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 648498
5-phenyl-7-(3-pyrrolidin-1-ylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 75369292
(3R)-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-3-carboxamide
CID 95649125
6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-7H-purin-8-amine
CID 171816523

Frequently Asked Questions

What is the IUPAC name of 7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline (CID 133350243) is 7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1ccc2c(c1)CN(c1cc(-c3ccccc3)nc3ncnn13)CC2.
What is the InChIKey of 7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is RRPDLLZUZVANGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2/c27-26(28)17-7-6-14-8-9-24(12-16(14)10-17)19-11-18(15-4-2-1-3-5-15)23-20-21-13-22-25(19)20/h1-7,10-11,13H,8-9,12H2.
What are the key properties of 7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline?
7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 372.39 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133350243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).