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

C9H9F2N5O2S — CID 61111935

IUPAC5-amino-2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCc2ncn[nH]2)c(F)cc1F
InChIInChI=1S/C9H9F2N5O2S/c10-5-1-6(11)8(2-7(5)12)19(17,18)15-3-9-13-4-14-16-9/h1-2,4,15H,3,12H2,(H,13,14,16)
InChIKeyVHELMZPUYITXMF-UHFFFAOYSA-N
MW289.27 g/mol
LogP0.14
Rot. Bonds4

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

5-amino-2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 61111935) has the molecular formula C9H9F2N5O2S and a molecular weight of 289.27 g/mol. Its IUPAC name is 5-amino-2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID61111935
Molecular FormulaC9H9F2N5O2S
Molecular Weight289.27 g/mol
Exact Mass289.04
IUPAC Name5-amino-2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCc2ncn[nH]2)c(F)cc1F
InChIInChI=1S/C9H9F2N5O2S/c10-5-1-6(11)8(2-7(5)12)19(17,18)15-3-9-13-4-14-16-9/h1-2,4,15H,3,12H2,(H,13,14,16)
InChIKeyVHELMZPUYITXMF-UHFFFAOYSA-N
XLogP0.14
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 50.14
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 5-amino-2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-amino-2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 61111935) is 5-amino-2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is Nc1cc(S(=O)(=O)NCc2ncn[nH]2)c(F)cc1F.
What is the InChIKey of 5-amino-2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is VHELMZPUYITXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N5O2S/c10-5-1-6(11)8(2-7(5)12)19(17,18)15-3-9-13-4-14-16-9/h1-2,4,15H,3,12H2,(H,13,14,16).
What are the key properties of 5-amino-2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
5-amino-2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 289.27 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 61111935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).