4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)aniline

C9H8FN5O2 — CID 47981950

IUPAC4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCc1ncn[nH]1
InChIInChI=1S/C9H8FN5O2/c10-6-1-2-7(8(3-6)15(16)17)11-4-9-12-5-13-14-9/h1-3,5,11H,4H2,(H,12,13,14)
InChIKeySEQCHRCXELBTTA-UHFFFAOYSA-N
MW237.19 g/mol
LogP1.46
Rot. Bonds4

About 4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)aniline

4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)aniline (PubChem CID 47981950) has the molecular formula C9H8FN5O2 and a molecular weight of 237.19 g/mol. Its IUPAC name is 4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
PubChem CID47981950
Molecular FormulaC9H8FN5O2
Molecular Weight237.19 g/mol
Exact Mass237.07
IUPAC Name4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(F)ccc1NCc1ncn[nH]1
InChIInChI=1S/C9H8FN5O2/c10-6-1-2-7(8(3-6)15(16)17)11-4-9-12-5-13-14-9/h1-3,5,11H,4H2,(H,12,13,14)
InChIKeySEQCHRCXELBTTA-UHFFFAOYSA-N
XLogP1.46
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)aniline?
The IUPAC name of 4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)aniline (CID 47981950) is 4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)aniline.
What is the SMILES notation for 4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)aniline?
The canonical SMILES for 4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)aniline is O=[N+]([O-])c1cc(F)ccc1NCc1ncn[nH]1.
What is the InChIKey of 4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)aniline?
The InChIKey is SEQCHRCXELBTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN5O2/c10-6-1-2-7(8(3-6)15(16)17)11-4-9-12-5-13-14-9/h1-3,5,11H,4H2,(H,12,13,14).
What are the key properties of 4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)aniline?
4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)aniline has a molecular weight of 237.19 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)aniline is sourced from PubChem (CID 47981950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).