2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol

C11H11FN4O3 — CID 62402055

IUPAC2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol
SMILESO=[N+]([O-])c1ccc(F)cc1Cn1cc(CCO)nn1
InChIInChI=1S/C11H11FN4O3/c12-9-1-2-11(16(18)19)8(5-9)6-15-7-10(3-4-17)13-14-15/h1-2,5,7,17H,3-4,6H2
InChIKeyBLKGFWPAHNVJOJ-UHFFFAOYSA-N
MW266.23 g/mol
LogP0.91
Rot. Bonds5

About 2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol

2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol (PubChem CID 62402055) has the molecular formula C11H11FN4O3 and a molecular weight of 266.23 g/mol. Its IUPAC name is 2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol
PubChem CID62402055
Molecular FormulaC11H11FN4O3
Molecular Weight266.23 g/mol
Exact Mass266.08
IUPAC Name2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol
SMILESO=[N+]([O-])c1ccc(F)cc1Cn1cc(CCO)nn1
InChIInChI=1S/C11H11FN4O3/c12-9-1-2-11(16(18)19)8(5-9)6-15-7-10(3-4-17)13-14-15/h1-2,5,7,17H,3-4,6H2
InChIKeyBLKGFWPAHNVJOJ-UHFFFAOYSA-N
XLogP0.91
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 50.91
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-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 66193858
4-(2-chloroethyl)-1-[(5-chloro-2-nitrophenyl)methyl]triazole
CID 79580075
2-[1-[(5-chloro-2-nitrophenyl)methyl]triazol-4-yl]acetic acid
CID 107461560
[1-[(2,5-difluorophenyl)methyl]triazol-4-yl]methanol
CID 62399428
2-[1-[(3-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 55067377
2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol
CID 82843995
[1-[(2-chloro-5-fluorophenyl)methyl]triazol-4-yl]methanol
CID 102619773
2-[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]ethanol
CID 55066656
3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106221611
4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole
CID 62400097
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 62732140
5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538896

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol?
The IUPAC name of 2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol (CID 62402055) is 2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol is O=[N+]([O-])c1ccc(F)cc1Cn1cc(CCO)nn1.
What is the InChIKey of 2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol?
The InChIKey is BLKGFWPAHNVJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O3/c12-9-1-2-11(16(18)19)8(5-9)6-15-7-10(3-4-17)13-14-15/h1-2,5,7,17H,3-4,6H2.
What are the key properties of 2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol?
2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol has a molecular weight of 266.23 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol is sourced from PubChem (CID 62402055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).