4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-nitroaniline

C10H10FN5O2 — CID 47158387

IUPAC4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-nitroaniline
SMILESCn1cnnc1CNc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10FN5O2/c1-15-6-13-14-10(15)5-12-8-3-2-7(11)4-9(8)16(17)18/h2-4,6,12H,5H2,1H3
InChIKeyOFQOMQXTZWSRFG-UHFFFAOYSA-N
MW251.22 g/mol
LogP1.47
Rot. Bonds4

About 4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-nitroaniline

4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-nitroaniline (PubChem CID 47158387) has the molecular formula C10H10FN5O2 and a molecular weight of 251.22 g/mol. Its IUPAC name is 4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-nitroaniline
PubChem CID47158387
Molecular FormulaC10H10FN5O2
Molecular Weight251.22 g/mol
Exact Mass251.08
IUPAC Name4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-nitroaniline
SMILESCn1cnnc1CNc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10FN5O2/c1-15-6-13-14-10(15)5-12-8-3-2-7(11)4-9(8)16(17)18/h2-4,6,12H,5H2,1H3
InChIKeyOFQOMQXTZWSRFG-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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-nitroaniline (CID 47158387) is 4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-nitroaniline is Cn1cnnc1CNc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-nitroaniline?
The InChIKey is OFQOMQXTZWSRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN5O2/c1-15-6-13-14-10(15)5-12-8-3-2-7(11)4-9(8)16(17)18/h2-4,6,12H,5H2,1H3.
What are the key properties of 4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-nitroaniline?
4-fluoro-N-[(4-methyl-1,2,4-triazol-3-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-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 47158387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).