1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole

C11H10Br2N4O2 — CID 113482833

IUPAC1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole
SMILESCCC(Br)c1cn(-c2ccc(Br)c([N+](=O)[O-])c2)nn1
InChIInChI=1S/C11H10Br2N4O2/c1-2-8(12)10-6-16(15-14-10)7-3-4-9(13)11(5-7)17(18)19/h3-6,8H,2H2,1H3
InChIKeyPLKSZTJSNNSTKH-UHFFFAOYSA-N
MW390.04 g/mol
LogP3.78
Rot. Bonds4

About 1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole

1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole (PubChem CID 113482833) has the molecular formula C11H10Br2N4O2 and a molecular weight of 390.04 g/mol. Its IUPAC name is 1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole.

Molecular Properties

Compound Name1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole
PubChem CID113482833
Molecular FormulaC11H10Br2N4O2
Molecular Weight390.04 g/mol
Exact Mass387.92
IUPAC Name1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole
SMILESCCC(Br)c1cn(-c2ccc(Br)c([N+](=O)[O-])c2)nn1
InChIInChI=1S/C11H10Br2N4O2/c1-2-8(12)10-6-16(15-14-10)7-3-4-9(13)11(5-7)17(18)19/h3-6,8H,2H2,1H3
InChIKeyPLKSZTJSNNSTKH-UHFFFAOYSA-N
XLogP3.78
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.04
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641621
1-[1-(3-bromo-4-nitrophenyl)triazol-4-yl]ethanol
CID 82866649
1-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106227272
4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole
CID 62402098
1-(5-bromo-2,4-difluorophenyl)-4-(1-bromopropyl)triazole
CID 102855060
[1-(4-bromo-3-nitrophenyl)pyrazol-3-yl]methanol
CID 79767408
4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole
CID 113482777
4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401161
[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol
CID 62399938
4-(1-chloropropyl)-1-(2-nitrophenyl)triazole
CID 113482774
1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol
CID 113482580
(4-bromophenyl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 162538455

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole?
The IUPAC name of 1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole (CID 113482833) is 1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole.
What is the SMILES notation for 1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole?
The canonical SMILES for 1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole is CCC(Br)c1cn(-c2ccc(Br)c([N+](=O)[O-])c2)nn1.
What is the InChIKey of 1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole?
The InChIKey is PLKSZTJSNNSTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2N4O2/c1-2-8(12)10-6-16(15-14-10)7-3-4-9(13)11(5-7)17(18)19/h3-6,8H,2H2,1H3.
What are the key properties of 1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole?
1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole has a molecular weight of 390.04 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole is sourced from PubChem (CID 113482833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).