1-benzyl-4-nitrotriazole

C9H8N4O2 — CID 672148

IUPAC1-benzyl-4-nitrotriazole
SMILESO=[N+]([O-])c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C9H8N4O2/c14-13(15)9-7-12(11-10-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyRNFFVBRVQVBEST-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.23
Rot. Bonds3

About 1-benzyl-4-nitrotriazole

1-benzyl-4-nitrotriazole (PubChem CID 672148) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 1-benzyl-4-nitrotriazole.

Molecular Properties

Compound Name1-benzyl-4-nitrotriazole
PubChem CID672148
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name1-benzyl-4-nitrotriazole
SMILESO=[N+]([O-])c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C9H8N4O2/c14-13(15)9-7-12(11-10-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyRNFFVBRVQVBEST-UHFFFAOYSA-N
XLogP1.23
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-benzyl-4-nitrotriazole?
The IUPAC name of 1-benzyl-4-nitrotriazole (CID 672148) is 1-benzyl-4-nitrotriazole.
What is the SMILES notation for 1-benzyl-4-nitrotriazole?
The canonical SMILES for 1-benzyl-4-nitrotriazole is O=[N+]([O-])c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-4-nitrotriazole?
The InChIKey is RNFFVBRVQVBEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c14-13(15)9-7-12(11-10-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of 1-benzyl-4-nitrotriazole?
1-benzyl-4-nitrotriazole has a molecular weight of 204.19 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-nitrotriazole is sourced from PubChem (CID 672148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).