4-pyren-1-yl-2H-triazole

C18H11N3 — CID 87256789

IUPAC4-pyren-1-yl-2H-triazole
SMILESc1cc2ccc3ccc(-c4cn[nH]n4)c4ccc(c1)c2c34
InChIInChI=1S/C18H11N3/c1-2-11-4-5-13-6-8-14(16-10-19-21-20-16)15-9-7-12(3-1)17(11)18(13)15/h1-10H,(H,19,20,21)
InChIKeyWBRATFYTKXFZOW-UHFFFAOYSA-N
MW269.31 g/mol
LogP4.37
Rot. Bonds1

About 4-pyren-1-yl-2H-triazole

4-pyren-1-yl-2H-triazole (PubChem CID 87256789) has the molecular formula C18H11N3 and a molecular weight of 269.31 g/mol. Its IUPAC name is 4-pyren-1-yl-2H-triazole.

Molecular Properties

Compound Name4-pyren-1-yl-2H-triazole
PubChem CID87256789
Molecular FormulaC18H11N3
Molecular Weight269.31 g/mol
Exact Mass269.10
IUPAC Name4-pyren-1-yl-2H-triazole
SMILESc1cc2ccc3ccc(-c4cn[nH]n4)c4ccc(c1)c2c34
InChIInChI=1S/C18H11N3/c1-2-11-4-5-13-6-8-14(16-10-19-21-20-16)15-9-7-12(3-1)17(11)18(13)15/h1-10H,(H,19,20,21)
InChIKeyWBRATFYTKXFZOW-UHFFFAOYSA-N
XLogP4.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pyren-1-yl-2H-triazole?
The IUPAC name of 4-pyren-1-yl-2H-triazole (CID 87256789) is 4-pyren-1-yl-2H-triazole.
What is the SMILES notation for 4-pyren-1-yl-2H-triazole?
The canonical SMILES for 4-pyren-1-yl-2H-triazole is c1cc2ccc3ccc(-c4cn[nH]n4)c4ccc(c1)c2c34.
What is the InChIKey of 4-pyren-1-yl-2H-triazole?
The InChIKey is WBRATFYTKXFZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3/c1-2-11-4-5-13-6-8-14(16-10-19-21-20-16)15-9-7-12(3-1)17(11)18(13)15/h1-10H,(H,19,20,21).
What are the key properties of 4-pyren-1-yl-2H-triazole?
4-pyren-1-yl-2H-triazole has a molecular weight of 269.31 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyren-1-yl-2H-triazole is sourced from PubChem (CID 87256789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).