2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol

C10H9FN4O3 — CID 82843995

IUPAC2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol
SMILESO=[N+]([O-])c1ccc(-n2cc(CCO)nn2)cc1F
InChIInChI=1S/C10H9FN4O3/c11-9-5-8(1-2-10(9)15(17)18)14-6-7(3-4-16)12-13-14/h1-2,5-6,16H,3-4H2
InChIKeyYMJJJFZPNXTJBC-UHFFFAOYSA-N
MW252.21 g/mol
LogP0.85
Rot. Bonds4

About 2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol

2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol (PubChem CID 82843995) has the molecular formula C10H9FN4O3 and a molecular weight of 252.21 g/mol. Its IUPAC name is 2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol
PubChem CID82843995
Molecular FormulaC10H9FN4O3
Molecular Weight252.21 g/mol
Exact Mass252.07
IUPAC Name2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol
SMILESO=[N+]([O-])c1ccc(-n2cc(CCO)nn2)cc1F
InChIInChI=1S/C10H9FN4O3/c11-9-5-8(1-2-10(9)15(17)18)14-6-7(3-4-16)12-13-14/h1-2,5-6,16H,3-4H2
InChIKeyYMJJJFZPNXTJBC-UHFFFAOYSA-N
XLogP0.85
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 50.85
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-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine
CID 82844757
2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641621
3-[1-(3,4-difluorophenyl)triazol-4-yl]propan-1-ol
CID 113374463
3-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]propan-1-ol
CID 113374472
2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641573
N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66207104
1-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106227272
3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460537
[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol
CID 62399938
2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol
CID 62399751
4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401160
4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401161

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol?
The IUPAC name of 2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol (CID 82843995) is 2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol?
The canonical SMILES for 2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol is O=[N+]([O-])c1ccc(-n2cc(CCO)nn2)cc1F.
What is the InChIKey of 2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol?
The InChIKey is YMJJJFZPNXTJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O3/c11-9-5-8(1-2-10(9)15(17)18)14-6-7(3-4-16)12-13-14/h1-2,5-6,16H,3-4H2.
What are the key properties of 2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol?
2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol has a molecular weight of 252.21 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol is sourced from PubChem (CID 82843995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).