5-bromo-1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole

C9H6BrClN4O2 — CID 9420366

IUPAC5-bromo-1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(Br)n(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C9H6BrClN4O2/c10-8-12-9(15(16)17)13-14(8)5-6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKeyDKMSAEHGPOJTNW-UHFFFAOYSA-N
MW317.53 g/mol
LogP2.65
Rot. Bonds3

About 5-bromo-1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole

5-bromo-1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole (PubChem CID 9420366) has the molecular formula C9H6BrClN4O2 and a molecular weight of 317.53 g/mol. Its IUPAC name is 5-bromo-1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name5-bromo-1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole
PubChem CID9420366
Molecular FormulaC9H6BrClN4O2
Molecular Weight317.53 g/mol
Exact Mass315.94
IUPAC Name5-bromo-1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(Br)n(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C9H6BrClN4O2/c10-8-12-9(15(16)17)13-14(8)5-6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKeyDKMSAEHGPOJTNW-UHFFFAOYSA-N
XLogP2.65
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.53
LogP ≤ 52.65
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 5-bromo-1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole?
The IUPAC name of 5-bromo-1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole (CID 9420366) is 5-bromo-1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole.
What is the SMILES notation for 5-bromo-1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole?
The canonical SMILES for 5-bromo-1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole is O=[N+]([O-])c1nc(Br)n(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 5-bromo-1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole?
The InChIKey is DKMSAEHGPOJTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN4O2/c10-8-12-9(15(16)17)13-14(8)5-6-1-3-7(11)4-2-6/h1-4H,5H2.
What are the key properties of 5-bromo-1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole?
5-bromo-1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole has a molecular weight of 317.53 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole is sourced from PubChem (CID 9420366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).