3-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroaniline

C10H10FN5O2 — CID 54895858

IUPAC3-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroaniline
SMILESCn1cnnc1CNc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H10FN5O2/c1-15-6-13-14-10(15)5-12-8-2-7(11)3-9(4-8)16(17)18/h2-4,6,12H,5H2,1H3
InChIKeyXNBHKQPEHUZGKZ-UHFFFAOYSA-N
MW251.22 g/mol
LogP1.47
Rot. Bonds4

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

3-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroaniline (PubChem CID 54895858) has the molecular formula C10H10FN5O2 and a molecular weight of 251.22 g/mol. Its IUPAC name is 3-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroaniline
PubChem CID54895858
Molecular FormulaC10H10FN5O2
Molecular Weight251.22 g/mol
Exact Mass251.08
IUPAC Name3-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroaniline
SMILESCn1cnnc1CNc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H10FN5O2/c1-15-6-13-14-10(15)5-12-8-2-7(11)3-9(4-8)16(17)18/h2-4,6,12H,5H2,1H3
InChIKeyXNBHKQPEHUZGKZ-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 3-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroaniline?
The IUPAC name of 3-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroaniline (CID 54895858) is 3-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroaniline.
What is the SMILES notation for 3-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroaniline?
The canonical SMILES for 3-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroaniline is Cn1cnnc1CNc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroaniline?
The InChIKey is XNBHKQPEHUZGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN5O2/c1-15-6-13-14-10(15)5-12-8-2-7(11)3-9(4-8)16(17)18/h2-4,6,12H,5H2,1H3.
What are the key properties of 3-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroaniline?
3-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-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 3-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroaniline is sourced from PubChem (CID 54895858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).