1-[(5-bromothiophen-3-yl)methyl]-3-nitro-1,2,4-triazole

C7H5BrN4O2S — CID 47058564

IUPAC1-[(5-bromothiophen-3-yl)methyl]-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(Cc2csc(Br)c2)n1
InChIInChI=1S/C7H5BrN4O2S/c8-6-1-5(3-15-6)2-11-4-9-7(10-11)12(13)14/h1,3-4H,2H2
InChIKeyUBOFNQUNPJSANB-UHFFFAOYSA-N
MW289.11 g/mol
LogP2.06
Rot. Bonds3

About 1-[(5-bromothiophen-3-yl)methyl]-3-nitro-1,2,4-triazole

1-[(5-bromothiophen-3-yl)methyl]-3-nitro-1,2,4-triazole (PubChem CID 47058564) has the molecular formula C7H5BrN4O2S and a molecular weight of 289.11 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]-3-nitro-1,2,4-triazole
PubChem CID47058564
Molecular FormulaC7H5BrN4O2S
Molecular Weight289.11 g/mol
Exact Mass287.93
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(Cc2csc(Br)c2)n1
InChIInChI=1S/C7H5BrN4O2S/c8-6-1-5(3-15-6)2-11-4-9-7(10-11)12(13)14/h1,3-4H,2H2
InChIKeyUBOFNQUNPJSANB-UHFFFAOYSA-N
XLogP2.06
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.11
LogP ≤ 52.06
H-Bond Donors ≤ 50
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'}

Analyze 1-[(5-bromothiophen-3-yl)methyl]-3-nitro-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-3-nitro-1,2,4-triazole?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-3-nitro-1,2,4-triazole (CID 47058564) is 1-[(5-bromothiophen-3-yl)methyl]-3-nitro-1,2,4-triazole.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]-3-nitro-1,2,4-triazole?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]-3-nitro-1,2,4-triazole is O=[N+]([O-])c1ncn(Cc2csc(Br)c2)n1.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]-3-nitro-1,2,4-triazole?
The InChIKey is UBOFNQUNPJSANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN4O2S/c8-6-1-5(3-15-6)2-11-4-9-7(10-11)12(13)14/h1,3-4H,2H2.
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]-3-nitro-1,2,4-triazole?
1-[(5-bromothiophen-3-yl)methyl]-3-nitro-1,2,4-triazole has a molecular weight of 289.11 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl]-3-nitro-1,2,4-triazole is sourced from PubChem (CID 47058564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).