4-pyren-1-yl-1,2,4-triazole-3,5-dione

C18H9N3O2 — CID 10732879

IUPAC4-pyren-1-yl-1,2,4-triazole-3,5-dione
SMILESO=C1N=NC(=O)N1c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C18H9N3O2/c22-17-19-20-18(23)21(17)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
InChIKeyUBPKZWAWHBGCEE-UHFFFAOYSA-N
MW299.29 g/mol
LogP5.10
Rot. Bonds1

About 4-pyren-1-yl-1,2,4-triazole-3,5-dione

4-pyren-1-yl-1,2,4-triazole-3,5-dione (PubChem CID 10732879) has the molecular formula C18H9N3O2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 4-pyren-1-yl-1,2,4-triazole-3,5-dione.

Molecular Properties

Compound Name4-pyren-1-yl-1,2,4-triazole-3,5-dione
PubChem CID10732879
Molecular FormulaC18H9N3O2
Molecular Weight299.29 g/mol
Exact Mass299.07
IUPAC Name4-pyren-1-yl-1,2,4-triazole-3,5-dione
SMILESO=C1N=NC(=O)N1c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C18H9N3O2/c22-17-19-20-18(23)21(17)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
InChIKeyUBPKZWAWHBGCEE-UHFFFAOYSA-N
XLogP5.10
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.29
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(1-pyrenyl)maleimide
CID 626783
N-(3-Pyrene)maleimide
CID 92324
s-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tri-1-naphthyl-
CID 199731
2-Azatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,9,12,14,16,18-nonaene-2-carboxamide
CID 76324697
1-Anthracen-1-ylpyrrole-2,5-dione
CID 15372228
4-N,N-diacetylaminobenzo(a)pyrene
CID 133925
12-N,N-diacetylaminobenzo(a)pyrene
CID 133929
1-Naphthalen-2-ylimino-3-phenylurea
CID 129627561
Anthracen-2-yl-3-(4-trifluoromethylphenyl)urea
CID 155819089
Anthracen-1-yl-3-(4-fluorophenyl) urea
CID 171396682
Dinaphthylharnstoff
CID 19774748
1,1-Dinaphthalen-2-ylurea
CID 19774754

Frequently Asked Questions

What is the IUPAC name of 4-pyren-1-yl-1,2,4-triazole-3,5-dione?
The IUPAC name of 4-pyren-1-yl-1,2,4-triazole-3,5-dione (CID 10732879) is 4-pyren-1-yl-1,2,4-triazole-3,5-dione.
What is the SMILES notation for 4-pyren-1-yl-1,2,4-triazole-3,5-dione?
The canonical SMILES for 4-pyren-1-yl-1,2,4-triazole-3,5-dione is O=C1N=NC(=O)N1c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 4-pyren-1-yl-1,2,4-triazole-3,5-dione?
The InChIKey is UBPKZWAWHBGCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N3O2/c22-17-19-20-18(23)21(17)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H.
What are the key properties of 4-pyren-1-yl-1,2,4-triazole-3,5-dione?
4-pyren-1-yl-1,2,4-triazole-3,5-dione has a molecular weight of 299.29 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyren-1-yl-1,2,4-triazole-3,5-dione is sourced from PubChem (CID 10732879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).