1-methyl-4-pyren-1-yl-1,2,4-triazol-4-ium

C19H14N3+ — CID 122209507

IUPAC1-methyl-4-pyren-1-yl-1,2,4-triazol-4-ium
SMILESCn1c[n+](-c2ccc3ccc4cccc5ccc2c3c45)cn1
InChIInChI=1S/C19H14N3/c1-21-12-22(11-20-21)17-10-8-15-6-5-13-3-2-4-14-7-9-16(17)19(15)18(13)14/h2-12H,1H3/q+1
InChIKeyQGACMAFESYHTHY-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.59
Rot. Bonds1

About 1-methyl-4-pyren-1-yl-1,2,4-triazol-4-ium

1-methyl-4-pyren-1-yl-1,2,4-triazol-4-ium (PubChem CID 122209507) has the molecular formula C19H14N3+ and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-methyl-4-pyren-1-yl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1-methyl-4-pyren-1-yl-1,2,4-triazol-4-ium
PubChem CID122209507
Molecular FormulaC19H14N3+
Molecular Weight284.34 g/mol
Exact Mass284.12
IUPAC Name1-methyl-4-pyren-1-yl-1,2,4-triazol-4-ium
SMILESCn1c[n+](-c2ccc3ccc4cccc5ccc2c3c45)cn1
InChIInChI=1S/C19H14N3/c1-21-12-22(11-20-21)17-10-8-15-6-5-13-3-2-4-14-7-9-16(17)19(15)18(13)14/h2-12H,1H3/q+1
InChIKeyQGACMAFESYHTHY-UHFFFAOYSA-N
XLogP3.59
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-pyren-1-yl-1,2,4-triazol-4-ium?
The IUPAC name of 1-methyl-4-pyren-1-yl-1,2,4-triazol-4-ium (CID 122209507) is 1-methyl-4-pyren-1-yl-1,2,4-triazol-4-ium.
What is the SMILES notation for 1-methyl-4-pyren-1-yl-1,2,4-triazol-4-ium?
The canonical SMILES for 1-methyl-4-pyren-1-yl-1,2,4-triazol-4-ium is Cn1c[n+](-c2ccc3ccc4cccc5ccc2c3c45)cn1.
What is the InChIKey of 1-methyl-4-pyren-1-yl-1,2,4-triazol-4-ium?
The InChIKey is QGACMAFESYHTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N3/c1-21-12-22(11-20-21)17-10-8-15-6-5-13-3-2-4-14-7-9-16(17)19(15)18(13)14/h2-12H,1H3/q+1.
What are the key properties of 1-methyl-4-pyren-1-yl-1,2,4-triazol-4-ium?
1-methyl-4-pyren-1-yl-1,2,4-triazol-4-ium has a molecular weight of 284.34 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-pyren-1-yl-1,2,4-triazol-4-ium is sourced from PubChem (CID 122209507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).