1-benzyl-3-methyl-4-(4-nitrophenyl)triazol-1-ium

C16H15N4O2+ — CID 102130986

IUPAC1-benzyl-3-methyl-4-(4-nitrophenyl)triazol-1-ium
SMILESCn1n[n+](Cc2ccccc2)cc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N4O2/c1-18-16(14-7-9-15(10-8-14)20(21)22)12-19(17-18)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/q+1
InChIKeyYOHVUTZVINBGAL-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.33
Rot. Bonds4

About 1-benzyl-3-methyl-4-(4-nitrophenyl)triazol-1-ium

1-benzyl-3-methyl-4-(4-nitrophenyl)triazol-1-ium (PubChem CID 102130986) has the molecular formula C16H15N4O2+ and a molecular weight of 295.32 g/mol. Its IUPAC name is 1-benzyl-3-methyl-4-(4-nitrophenyl)triazol-1-ium.

Molecular Properties

Compound Name1-benzyl-3-methyl-4-(4-nitrophenyl)triazol-1-ium
PubChem CID102130986
Molecular FormulaC16H15N4O2+
Molecular Weight295.32 g/mol
Exact Mass295.12
IUPAC Name1-benzyl-3-methyl-4-(4-nitrophenyl)triazol-1-ium
SMILESCn1n[n+](Cc2ccccc2)cc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N4O2/c1-18-16(14-7-9-15(10-8-14)20(21)22)12-19(17-18)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/q+1
InChIKeyYOHVUTZVINBGAL-UHFFFAOYSA-N
XLogP2.33
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-benzyl-3-methyl-4-(4-nitrophenyl)triazol-1-ium?
The IUPAC name of 1-benzyl-3-methyl-4-(4-nitrophenyl)triazol-1-ium (CID 102130986) is 1-benzyl-3-methyl-4-(4-nitrophenyl)triazol-1-ium.
What is the SMILES notation for 1-benzyl-3-methyl-4-(4-nitrophenyl)triazol-1-ium?
The canonical SMILES for 1-benzyl-3-methyl-4-(4-nitrophenyl)triazol-1-ium is Cn1n[n+](Cc2ccccc2)cc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-benzyl-3-methyl-4-(4-nitrophenyl)triazol-1-ium?
The InChIKey is YOHVUTZVINBGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N4O2/c1-18-16(14-7-9-15(10-8-14)20(21)22)12-19(17-18)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/q+1.
What are the key properties of 1-benzyl-3-methyl-4-(4-nitrophenyl)triazol-1-ium?
1-benzyl-3-methyl-4-(4-nitrophenyl)triazol-1-ium has a molecular weight of 295.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-4-(4-nitrophenyl)triazol-1-ium is sourced from PubChem (CID 102130986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).