3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol

C12H14BrN5O3 — CID 66269125

IUPAC3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1cc(Br)ccc1NCc1cn(CCCO)nn1
InChIInChI=1S/C12H14BrN5O3/c13-9-2-3-11(12(6-9)18(20)21)14-7-10-8-17(16-15-10)4-1-5-19/h2-3,6,8,14,19H,1,4-5,7H2
InChIKeyVGBFNEODXXQICX-UHFFFAOYSA-N
MW356.18 g/mol
LogP1.94
Rot. Bonds7

About 3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol

3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol (PubChem CID 66269125) has the molecular formula C12H14BrN5O3 and a molecular weight of 356.18 g/mol. Its IUPAC name is 3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol
PubChem CID66269125
Molecular FormulaC12H14BrN5O3
Molecular Weight356.18 g/mol
Exact Mass355.03
IUPAC Name3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1cc(Br)ccc1NCc1cn(CCCO)nn1
InChIInChI=1S/C12H14BrN5O3/c13-9-2-3-11(12(6-9)18(20)21)14-7-10-8-17(16-15-10)4-1-5-19/h2-3,6,8,14,19H,1,4-5,7H2
InChIKeyVGBFNEODXXQICX-UHFFFAOYSA-N
XLogP1.94
TPSA106.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol 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-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270561
2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270181
3-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270650
3-[4-[(3-chloro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 82863110
3-[4-[(2-fluoro-6-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 81306208
3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol
CID 81263435
2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile
CID 66268672
3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66268338
4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline
CID 55113981
3-[4-[(4-chloro-2-fluoroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270446
3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270447
4-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methylbenzamide
CID 66269874

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol (CID 66269125) is 3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol is O=[N+]([O-])c1cc(Br)ccc1NCc1cn(CCCO)nn1.
What is the InChIKey of 3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol?
The InChIKey is VGBFNEODXXQICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O3/c13-9-2-3-11(12(6-9)18(20)21)14-7-10-8-17(16-15-10)4-1-5-19/h2-3,6,8,14,19H,1,4-5,7H2.
What are the key properties of 3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol?
3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol has a molecular weight of 356.18 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 66269125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).