4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline

C10H10FN5O2 — CID 55113981

IUPAC4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline
SMILESCn1cc(CNc2ccc(F)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C10H10FN5O2/c1-15-6-8(13-14-15)5-12-9-3-2-7(11)4-10(9)16(17)18/h2-4,6,12H,5H2,1H3
InChIKeyRLXKTTLQJZYGOL-UHFFFAOYSA-N
MW251.22 g/mol
LogP1.47
Rot. Bonds4

About 4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline

4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline (PubChem CID 55113981) has the molecular formula C10H10FN5O2 and a molecular weight of 251.22 g/mol. Its IUPAC name is 4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline
PubChem CID55113981
Molecular FormulaC10H10FN5O2
Molecular Weight251.22 g/mol
Exact Mass251.08
IUPAC Name4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline
SMILESCn1cc(CNc2ccc(F)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C10H10FN5O2/c1-15-6-8(13-14-15)5-12-9-3-2-7(11)4-10(9)16(17)18/h2-4,6,12H,5H2,1H3
InChIKeyRLXKTTLQJZYGOL-UHFFFAOYSA-N
XLogP1.47
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 51.47
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-fluoro-2-methyl-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62757742
2-chloro-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 103865833
2-ethoxy-4-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62757956
4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole
CID 103866197
2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270561
4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 79523892
2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270181
3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66269125
4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 43685274
4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline
CID 115613228
N-[[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66206699
N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline
CID 66134402

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline (CID 55113981) is 4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline is Cn1cc(CNc2ccc(F)cc2[N+](=O)[O-])nn1.
What is the InChIKey of 4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline?
The InChIKey is RLXKTTLQJZYGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN5O2/c1-15-6-8(13-14-15)5-12-9-3-2-7(11)4-10(9)16(17)18/h2-4,6,12H,5H2,1H3.
What are the key properties of 4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline?
4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline has a molecular weight of 251.22 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 55113981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).