5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole

C9H7BrN4O2S — CID 115558232

IUPAC5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(CSc2ncn[nH]2)ccc1Br
InChIInChI=1S/C9H7BrN4O2S/c10-7-2-1-6(3-8(7)14(15)16)4-17-9-11-5-12-13-9/h1-3,5H,4H2,(H,11,12,13)
InChIKeyXRGLGWFNTFUXMD-UHFFFAOYSA-N
MW315.15 g/mol
LogP2.77
Rot. Bonds4

About 5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole

5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 115558232) has the molecular formula C9H7BrN4O2S and a molecular weight of 315.15 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID115558232
Molecular FormulaC9H7BrN4O2S
Molecular Weight315.15 g/mol
Exact Mass313.95
IUPAC Name5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(CSc2ncn[nH]2)ccc1Br
InChIInChI=1S/C9H7BrN4O2S/c10-7-2-1-6(3-8(7)14(15)16)4-17-9-11-5-12-13-9/h1-3,5H,4H2,(H,11,12,13)
InChIKeyXRGLGWFNTFUXMD-UHFFFAOYSA-N
XLogP2.77
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 52.77
H-Bond Donors ≤ 51
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'}

Analyze 5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-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

Related Compounds

2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine
CID 113335384
2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrazine
CID 113335400
2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine
CID 115558295
1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene
CID 113335380
5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
CID 115558308
1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene
CID 115558251
5-(thiophen-3-ylmethylsulfanyl)-1H-1,2,4-triazole
CID 142174785
5-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 79671099
N-(2-bromo-4-nitrophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide;hydrochloride
CID 15945326
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
CID 1490765
N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridin-2-amine
CID 62467300

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 115558232) is 5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is O=[N+]([O-])c1cc(CSc2ncn[nH]2)ccc1Br.
What is the InChIKey of 5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is XRGLGWFNTFUXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4O2S/c10-7-2-1-6(3-8(7)14(15)16)4-17-9-11-5-12-13-9/h1-3,5H,4H2,(H,11,12,13).
What are the key properties of 5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 315.15 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 115558232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).