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

C11H14FN5O2S — CID 64511164

IUPAC4-amino-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2ccc(N)cc2F)n[nH]1
InChIInChI=1S/C11H14FN5O2S/c1-7-14-11(16-15-7)6-17(2)20(18,19)10-4-3-8(13)5-9(10)12/h3-5H,6,13H2,1-2H3,(H,14,15,16)
InChIKeyOLIDQYGOEQSMIV-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.66
Rot. Bonds4

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

4-amino-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 64511164) has the molecular formula C11H14FN5O2S and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-amino-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID64511164
Molecular FormulaC11H14FN5O2S
Molecular Weight299.33 g/mol
Exact Mass299.09
IUPAC Name4-amino-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2ccc(N)cc2F)n[nH]1
InChIInChI=1S/C11H14FN5O2S/c1-7-14-11(16-15-7)6-17(2)20(18,19)10-4-3-8(13)5-9(10)12/h3-5H,6,13H2,1-2H3,(H,14,15,16)
InChIKeyOLIDQYGOEQSMIV-UHFFFAOYSA-N
XLogP0.66
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.66
H-Bond Donors ≤ 52
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 4-amino-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-amino-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 64511164) is 4-amino-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cc1nc(CN(C)S(=O)(=O)c2ccc(N)cc2F)n[nH]1.
What is the InChIKey of 4-amino-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is OLIDQYGOEQSMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN5O2S/c1-7-14-11(16-15-7)6-17(2)20(18,19)10-4-3-8(13)5-9(10)12/h3-5H,6,13H2,1-2H3,(H,14,15,16).
What are the key properties of 4-amino-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
4-amino-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 299.33 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 64511164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).