6-bromo-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole

C10H7BrN6O2 — CID 75505528

IUPAC6-bromo-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ncn(Cc2nc3ccc(Br)cc3[nH]2)n1
InChIInChI=1S/C10H7BrN6O2/c11-6-1-2-7-8(3-6)14-9(13-7)4-16-5-12-10(15-16)17(18)19/h1-3,5H,4H2,(H,13,14)
InChIKeyGAWMKVRIIFHNFM-UHFFFAOYSA-N
MW323.11 g/mol
LogP1.87
Rot. Bonds3

About 6-bromo-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole

6-bromo-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole (PubChem CID 75505528) has the molecular formula C10H7BrN6O2 and a molecular weight of 323.11 g/mol. Its IUPAC name is 6-bromo-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-bromo-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole
PubChem CID75505528
Molecular FormulaC10H7BrN6O2
Molecular Weight323.11 g/mol
Exact Mass321.98
IUPAC Name6-bromo-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ncn(Cc2nc3ccc(Br)cc3[nH]2)n1
InChIInChI=1S/C10H7BrN6O2/c11-6-1-2-7-8(3-6)14-9(13-7)4-16-5-12-10(15-16)17(18)19/h1-3,5H,4H2,(H,13,14)
InChIKeyGAWMKVRIIFHNFM-UHFFFAOYSA-N
XLogP1.87
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.11
LogP ≤ 51.87
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 6-bromo-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole?
The IUPAC name of 6-bromo-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole (CID 75505528) is 6-bromo-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole.
What is the SMILES notation for 6-bromo-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole?
The canonical SMILES for 6-bromo-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole is O=[N+]([O-])c1ncn(Cc2nc3ccc(Br)cc3[nH]2)n1.
What is the InChIKey of 6-bromo-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole?
The InChIKey is GAWMKVRIIFHNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN6O2/c11-6-1-2-7-8(3-6)14-9(13-7)4-16-5-12-10(15-16)17(18)19/h1-3,5H,4H2,(H,13,14).
What are the key properties of 6-bromo-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole?
6-bromo-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole has a molecular weight of 323.11 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole is sourced from PubChem (CID 75505528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).