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

C12H14FN5O3 — CID 66270650

IUPAC3-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1ccc(NCc2cn(CCCO)nn2)c(F)c1
InChIInChI=1S/C12H14FN5O3/c13-11-6-10(18(20)21)2-3-12(11)14-7-9-8-17(16-15-9)4-1-5-19/h2-3,6,8,14,19H,1,4-5,7H2
InChIKeyFXAOVQMGDITRDS-UHFFFAOYSA-N
MW295.27 g/mol
LogP1.32
Rot. Bonds7

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

3-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol (PubChem CID 66270650) has the molecular formula C12H14FN5O3 and a molecular weight of 295.27 g/mol. Its IUPAC name is 3-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol
PubChem CID66270650
Molecular FormulaC12H14FN5O3
Molecular Weight295.27 g/mol
Exact Mass295.11
IUPAC Name3-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol
SMILESO=[N+]([O-])c1ccc(NCc2cn(CCCO)nn2)c(F)c1
InChIInChI=1S/C12H14FN5O3/c13-11-6-10(18(20)21)2-3-12(11)14-7-9-8-17(16-15-9)4-1-5-19/h2-3,6,8,14,19H,1,4-5,7H2
InChIKeyFXAOVQMGDITRDS-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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Related Compounds

3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66268338
2-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-5-nitrobenzonitrile
CID 66268672
3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66269125
3-[4-[(2-fluoro-6-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 81306208
3-[4-[(2-fluoro-5-methylanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270055
2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270561
2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270181
2-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid
CID 115457867
3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol
CID 81263435
3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270447
4-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methylbenzamide
CID 66269874
3-[4-[(3-fluoroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270046

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol (CID 66270650) is 3-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol is O=[N+]([O-])c1ccc(NCc2cn(CCCO)nn2)c(F)c1.
What is the InChIKey of 3-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol?
The InChIKey is FXAOVQMGDITRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O3/c13-11-6-10(18(20)21)2-3-12(11)14-7-9-8-17(16-15-9)4-1-5-19/h2-3,6,8,14,19H,1,4-5,7H2.
What are the key properties of 3-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol?
3-[4-[(2-fluoro-4-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-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 66270650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).