1-(2-methyl-5-nitro-1H-imidazol-4-yl)benzotriazole

C10H8N6O2 — CID 15503443

IUPAC1-(2-methyl-5-nitro-1H-imidazol-4-yl)benzotriazole
SMILESCc1nc(-n2nnc3ccccc32)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C10H8N6O2/c1-6-11-9(10(12-6)16(17)18)15-8-5-3-2-4-7(8)13-14-15/h2-5H,1H3,(H,11,12)
InChIKeyIYDRGZOMUCSDDY-UHFFFAOYSA-N
MW244.21 g/mol
LogP1.36
Rot. Bonds2

About 1-(2-methyl-5-nitro-1H-imidazol-4-yl)benzotriazole

1-(2-methyl-5-nitro-1H-imidazol-4-yl)benzotriazole (PubChem CID 15503443) has the molecular formula C10H8N6O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 1-(2-methyl-5-nitro-1H-imidazol-4-yl)benzotriazole.

Molecular Properties

Compound Name1-(2-methyl-5-nitro-1H-imidazol-4-yl)benzotriazole
PubChem CID15503443
Molecular FormulaC10H8N6O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name1-(2-methyl-5-nitro-1H-imidazol-4-yl)benzotriazole
SMILESCc1nc(-n2nnc3ccccc32)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C10H8N6O2/c1-6-11-9(10(12-6)16(17)18)15-8-5-3-2-4-7(8)13-14-15/h2-5H,1H3,(H,11,12)
InChIKeyIYDRGZOMUCSDDY-UHFFFAOYSA-N
XLogP1.36
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methyl-5-nitro-1H-imidazol-4-yl)benzotriazole?
The IUPAC name of 1-(2-methyl-5-nitro-1H-imidazol-4-yl)benzotriazole (CID 15503443) is 1-(2-methyl-5-nitro-1H-imidazol-4-yl)benzotriazole.
What is the SMILES notation for 1-(2-methyl-5-nitro-1H-imidazol-4-yl)benzotriazole?
The canonical SMILES for 1-(2-methyl-5-nitro-1H-imidazol-4-yl)benzotriazole is Cc1nc(-n2nnc3ccccc32)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 1-(2-methyl-5-nitro-1H-imidazol-4-yl)benzotriazole?
The InChIKey is IYDRGZOMUCSDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O2/c1-6-11-9(10(12-6)16(17)18)15-8-5-3-2-4-7(8)13-14-15/h2-5H,1H3,(H,11,12).
What are the key properties of 1-(2-methyl-5-nitro-1H-imidazol-4-yl)benzotriazole?
1-(2-methyl-5-nitro-1H-imidazol-4-yl)benzotriazole has a molecular weight of 244.21 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitro-1H-imidazol-4-yl)benzotriazole is sourced from PubChem (CID 15503443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).