1-[1-(3-bromo-4-nitrophenyl)triazol-4-yl]ethanol

C10H9BrN4O3 — CID 82866649

IUPAC1-[1-(3-bromo-4-nitrophenyl)triazol-4-yl]ethanol
SMILESCC(O)c1cn(-c2ccc([N+](=O)[O-])c(Br)c2)nn1
InChIInChI=1S/C10H9BrN4O3/c1-6(16)9-5-14(13-12-9)7-2-3-10(15(17)18)8(11)4-7/h2-6,16H,1H3
InChIKeyMHFWNOOWDSNYGE-UHFFFAOYSA-N
MW313.11 g/mol
LogP1.99
Rot. Bonds3

About 1-[1-(3-bromo-4-nitrophenyl)triazol-4-yl]ethanol

1-[1-(3-bromo-4-nitrophenyl)triazol-4-yl]ethanol (PubChem CID 82866649) has the molecular formula C10H9BrN4O3 and a molecular weight of 313.11 g/mol. Its IUPAC name is 1-[1-(3-bromo-4-nitrophenyl)triazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-(3-bromo-4-nitrophenyl)triazol-4-yl]ethanol
PubChem CID82866649
Molecular FormulaC10H9BrN4O3
Molecular Weight313.11 g/mol
Exact Mass311.99
IUPAC Name1-[1-(3-bromo-4-nitrophenyl)triazol-4-yl]ethanol
SMILESCC(O)c1cn(-c2ccc([N+](=O)[O-])c(Br)c2)nn1
InChIInChI=1S/C10H9BrN4O3/c1-6(16)9-5-14(13-12-9)7-2-3-10(15(17)18)8(11)4-7/h2-6,16H,1H3
InChIKeyMHFWNOOWDSNYGE-UHFFFAOYSA-N
XLogP1.99
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 51.99
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol
CID 112557868
1-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanol
CID 81445194
1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole
CID 113482833
1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol
CID 81444368
(4-bromophenyl)-[1-[4-nitro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanol
CID 162538455
1-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106227272
N-[[1-(3-bromo-4-nitrophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 82866050
(1S)-1-[1-(3-fluoro-4-methylphenyl)triazol-4-yl]ethanol
CID 129393826
1-[1-(2,6-dichloro-4-nitrophenyl)triazol-4-yl]ethanol
CID 81444834
(1S)-1-[1-(4-tert-butylphenyl)triazol-4-yl]ethanol
CID 129393823
(1S)-1-[1-(4-methylsulfanylphenyl)triazol-4-yl]ethanol
CID 129393821
1-(1-quinolin-6-yltriazol-4-yl)ethanol
CID 81444375

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-4-nitrophenyl)triazol-4-yl]ethanol?
The IUPAC name of 1-[1-(3-bromo-4-nitrophenyl)triazol-4-yl]ethanol (CID 82866649) is 1-[1-(3-bromo-4-nitrophenyl)triazol-4-yl]ethanol.
What is the SMILES notation for 1-[1-(3-bromo-4-nitrophenyl)triazol-4-yl]ethanol?
The canonical SMILES for 1-[1-(3-bromo-4-nitrophenyl)triazol-4-yl]ethanol is CC(O)c1cn(-c2ccc([N+](=O)[O-])c(Br)c2)nn1.
What is the InChIKey of 1-[1-(3-bromo-4-nitrophenyl)triazol-4-yl]ethanol?
The InChIKey is MHFWNOOWDSNYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O3/c1-6(16)9-5-14(13-12-9)7-2-3-10(15(17)18)8(11)4-7/h2-6,16H,1H3.
What are the key properties of 1-[1-(3-bromo-4-nitrophenyl)triazol-4-yl]ethanol?
1-[1-(3-bromo-4-nitrophenyl)triazol-4-yl]ethanol has a molecular weight of 313.11 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-4-nitrophenyl)triazol-4-yl]ethanol is sourced from PubChem (CID 82866649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).