5-(2-bromo-4-nitrophenyl)-1H-1,2,4-triazol-3-amine

C8H6BrN5O2 — CID 169499742

IUPAC5-(2-bromo-4-nitrophenyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2ccc([N+](=O)[O-])cc2Br)n1
InChIInChI=1S/C8H6BrN5O2/c9-6-3-4(14(15)16)1-2-5(6)7-11-8(10)13-12-7/h1-3H,(H3,10,11,12,13)
InChIKeySZDFJICHGUVQHV-UHFFFAOYSA-N
MW284.07 g/mol
LogP1.72
Rot. Bonds2

About 5-(2-bromo-4-nitrophenyl)-1H-1,2,4-triazol-3-amine

5-(2-bromo-4-nitrophenyl)-1H-1,2,4-triazol-3-amine (PubChem CID 169499742) has the molecular formula C8H6BrN5O2 and a molecular weight of 284.07 g/mol. Its IUPAC name is 5-(2-bromo-4-nitrophenyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(2-bromo-4-nitrophenyl)-1H-1,2,4-triazol-3-amine
PubChem CID169499742
Molecular FormulaC8H6BrN5O2
Molecular Weight284.07 g/mol
Exact Mass282.97
IUPAC Name5-(2-bromo-4-nitrophenyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2ccc([N+](=O)[O-])cc2Br)n1
InChIInChI=1S/C8H6BrN5O2/c9-6-3-4(14(15)16)1-2-5(6)7-11-8(10)13-12-7/h1-3H,(H3,10,11,12,13)
InChIKeySZDFJICHGUVQHV-UHFFFAOYSA-N
XLogP1.72
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.07
LogP ≤ 51.72
H-Bond Donors ≤ 52
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-(2-bromo-4-nitrophenyl)-1H-1,2,4-triazol-3-amine 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

5-(2-methoxy-4-nitrophenyl)-1H-1,2,4-triazol-3-amine
CID 104783357
5-(2-bromo-4-chlorophenyl)-1H-1,2,4-triazol-3-amine
CID 107987260
5-(2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine
CID 88747650
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline
CID 63111008
2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline
CID 63110849
3-(2-bromo-4-nitrophenyl)-5-(trifluoromethyl)pyridin-2-amine
CID 175749239
2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-nitrophenol
CID 135429554
5-(2-methoxy-4-nitrophenyl)-1H-pyrazol-3-amine
CID 113452627
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-nitroaniline
CID 61279765
3-bromo-7-nitro-9H-fluoren-2-amine
CID 125496214
2-(2-bromophenyl)-6-nitro-1H-benzimidazole
CID 43829002
3-bromo-2H-indazol-5-amine;3-bromo-5-nitro-2H-indazole
CID 159473762

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-nitrophenyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(2-bromo-4-nitrophenyl)-1H-1,2,4-triazol-3-amine (CID 169499742) is 5-(2-bromo-4-nitrophenyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(2-bromo-4-nitrophenyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(2-bromo-4-nitrophenyl)-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(-c2ccc([N+](=O)[O-])cc2Br)n1.
What is the InChIKey of 5-(2-bromo-4-nitrophenyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is SZDFJICHGUVQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN5O2/c9-6-3-4(14(15)16)1-2-5(6)7-11-8(10)13-12-7/h1-3H,(H3,10,11,12,13).
What are the key properties of 5-(2-bromo-4-nitrophenyl)-1H-1,2,4-triazol-3-amine?
5-(2-bromo-4-nitrophenyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 284.07 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-nitrophenyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 169499742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).