3-[4-[(2-fluoro-6-nitroanilino)methyl]triazol-1-yl]propan-1-ol

C12H14FN5O3 — CID 81306208

IUPAC3-[4-[(2-fluoro-6-nitroanilino)methyl]triazol-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1cccc(F)c1NCc1cn(CCCO)nn1
InChIInChI=1S/C12H14FN5O3/c13-10-3-1-4-11(18(20)21)12(10)14-7-9-8-17(16-15-9)5-2-6-19/h1,3-4,8,14,19H,2,5-7H2
InChIKeyUFJCPVQVPZHTSX-UHFFFAOYSA-N
MW295.27 g/mol
LogP1.32
Rot. Bonds7

About 3-[4-[(2-fluoro-6-nitroanilino)methyl]triazol-1-yl]propan-1-ol

3-[4-[(2-fluoro-6-nitroanilino)methyl]triazol-1-yl]propan-1-ol (PubChem CID 81306208) has the molecular formula C12H14FN5O3 and a molecular weight of 295.27 g/mol. Its IUPAC name is 3-[4-[(2-fluoro-6-nitroanilino)methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(2-fluoro-6-nitroanilino)methyl]triazol-1-yl]propan-1-ol
PubChem CID81306208
Molecular FormulaC12H14FN5O3
Molecular Weight295.27 g/mol
Exact Mass295.11
IUPAC Name3-[4-[(2-fluoro-6-nitroanilino)methyl]triazol-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1cccc(F)c1NCc1cn(CCCO)nn1
InChIInChI=1S/C12H14FN5O3/c13-10-3-1-4-11(18(20)21)12(10)14-7-9-8-17(16-15-9)5-2-6-19/h1,3-4,8,14,19H,2,5-7H2
InChIKeyUFJCPVQVPZHTSX-UHFFFAOYSA-N
XLogP1.32
TPSA106.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-fluoro-6-nitroanilino)methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[(2-fluoro-6-nitroanilino)methyl]triazol-1-yl]propan-1-ol (CID 81306208) is 3-[4-[(2-fluoro-6-nitroanilino)methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[(2-fluoro-6-nitroanilino)methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[(2-fluoro-6-nitroanilino)methyl]triazol-1-yl]propan-1-ol is O=[N+]([O-])c1cccc(F)c1NCc1cn(CCCO)nn1.
What is the InChIKey of 3-[4-[(2-fluoro-6-nitroanilino)methyl]triazol-1-yl]propan-1-ol?
The InChIKey is UFJCPVQVPZHTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O3/c13-10-3-1-4-11(18(20)21)12(10)14-7-9-8-17(16-15-9)5-2-6-19/h1,3-4,8,14,19H,2,5-7H2.
What are the key properties of 3-[4-[(2-fluoro-6-nitroanilino)methyl]triazol-1-yl]propan-1-ol?
3-[4-[(2-fluoro-6-nitroanilino)methyl]triazol-1-yl]propan-1-ol has a molecular weight of 295.27 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-fluoro-6-nitroanilino)methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 81306208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).