3-amino-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C9H10FN5O2S — CID 61111564

IUPAC3-amino-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCc2ncn[nH]2)ccc1F
InChIInChI=1S/C9H10FN5O2S/c10-7-2-1-6(3-8(7)11)18(16,17)14-4-9-12-5-13-15-9/h1-3,5,14H,4,11H2,(H,12,13,15)
InChIKeyQENPGYASXBQELP-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.00
Rot. Bonds4

About 3-amino-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

3-amino-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 61111564) has the molecular formula C9H10FN5O2S and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID61111564
Molecular FormulaC9H10FN5O2S
Molecular Weight271.28 g/mol
Exact Mass271.05
IUPAC Name3-amino-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCc2ncn[nH]2)ccc1F
InChIInChI=1S/C9H10FN5O2S/c10-7-2-1-6(3-8(7)11)18(16,17)14-4-9-12-5-13-15-9/h1-3,5,14H,4,11H2,(H,12,13,15)
InChIKeyQENPGYASXBQELP-UHFFFAOYSA-N
XLogP0.00
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 61111564) is 3-amino-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is Nc1cc(S(=O)(=O)NCc2ncn[nH]2)ccc1F.
What is the InChIKey of 3-amino-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is QENPGYASXBQELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN5O2S/c10-7-2-1-6(3-8(7)11)18(16,17)14-4-9-12-5-13-15-9/h1-3,5,14H,4,11H2,(H,12,13,15).
What are the key properties of 3-amino-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
3-amino-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 271.28 g/mol, XLogP of 0.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 61111564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).