[5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol

C10H9FN4O3 — CID 115396945

IUPAC[5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
SMILESCn1c(CO)nnc1-c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H9FN4O3/c1-14-9(5-16)12-13-10(14)7-3-2-6(15(17)18)4-8(7)11/h2-4,16H,5H2,1H3
InChIKeyQFUZFXXXXXZWSC-UHFFFAOYSA-N
MW252.21 g/mol
LogP1.02
Rot. Bonds3

About [5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol

[5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol (PubChem CID 115396945) has the molecular formula C10H9FN4O3 and a molecular weight of 252.21 g/mol. Its IUPAC name is [5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
PubChem CID115396945
Molecular FormulaC10H9FN4O3
Molecular Weight252.21 g/mol
Exact Mass252.07
IUPAC Name[5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
SMILESCn1c(CO)nnc1-c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C10H9FN4O3/c1-14-9(5-16)12-13-10(14)7-3-2-6(15(17)18)4-8(7)11/h2-4,16H,5H2,1H3
InChIKeyQFUZFXXXXXZWSC-UHFFFAOYSA-N
XLogP1.02
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 51.02
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

[4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 113301758
[5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 113301756
3-(chloromethyl)-5-(2-fluoro-4-nitrophenyl)-4-propyl-1,2,4-triazole
CID 115398343
3-(chloromethyl)-5-(2-fluoro-4-nitrophenyl)-4-propan-2-yl-1,2,4-triazole
CID 115397683
[5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 138009062
[1-[(2-fluoro-4-nitrophenyl)methyl]imidazol-2-yl]methanol
CID 166178500
[5-(2-fluoro-3-methylphenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 115397022
[5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 104785218
[5-(4-chloro-2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112593844
[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 113301772
[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 82878332
[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol
CID 58515578

Frequently Asked Questions

What is the IUPAC name of [5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol (CID 115396945) is [5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol is Cn1c(CO)nnc1-c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of [5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol?
The InChIKey is QFUZFXXXXXZWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O3/c1-14-9(5-16)12-13-10(14)7-3-2-6(15(17)18)4-8(7)11/h2-4,16H,5H2,1H3.
What are the key properties of [5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol?
[5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol has a molecular weight of 252.21 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluoro-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).