[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-(4-nitrophenyl)methanone

C19H17N9O4 — CID 51051037

IUPAC[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESNc1nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C19H17N9O4/c20-17-22-18(23-19-21-15(24-27(17)19)14-2-1-11-32-14)26-9-7-25(8-10-26)16(29)12-3-5-13(6-4-12)28(30)31/h1-6,11H,7-10H2,(H2,20,21,22,23,24)
InChIKeyUBZZYIUJLAFYGC-UHFFFAOYSA-N
MW435.40 g/mol
LogP1.23
Rot. Bonds4

About [4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-(4-nitrophenyl)methanone

[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 51051037) has the molecular formula C19H17N9O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is [4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
PubChem CID51051037
Molecular FormulaC19H17N9O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Name[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESNc1nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C19H17N9O4/c20-17-22-18(23-19-21-15(24-27(17)19)14-2-1-11-32-14)26-9-7-25(8-10-26)16(29)12-3-5-13(6-4-12)28(30)31/h1-6,11H,7-10H2,(H2,20,21,22,23,24)
InChIKeyUBZZYIUJLAFYGC-UHFFFAOYSA-N
XLogP1.23
TPSA161.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 [4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-(4-nitrophenyl)methanone (CID 51051037) is [4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-(4-nitrophenyl)methanone is Nc1nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of [4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is UBZZYIUJLAFYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N9O4/c20-17-22-18(23-19-21-15(24-27(17)19)14-2-1-11-32-14)26-9-7-25(8-10-26)16(29)12-3-5-13(6-4-12)28(30)31/h1-6,11H,7-10H2,(H2,20,21,22,23,24).
What are the key properties of [4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-(4-nitrophenyl)methanone?
[4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 435.40 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 51051037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).