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

C11H14FN5O2S — CID 116791657

IUPAC3-amino-5-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCc2nncn2C)cc1F
InChIInChI=1S/C11H14FN5O2S/c1-7-9(12)3-8(4-10(7)13)20(18,19)15-5-11-16-14-6-17(11)2/h3-4,6,15H,5,13H2,1-2H3
InChIKeyYNOKTVYOCAMLAQ-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.32
Rot. Bonds4

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

3-amino-5-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 116791657) has the molecular formula C11H14FN5O2S and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-amino-5-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID116791657
Molecular FormulaC11H14FN5O2S
Molecular Weight299.33 g/mol
Exact Mass299.09
IUPAC Name3-amino-5-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCc2nncn2C)cc1F
InChIInChI=1S/C11H14FN5O2S/c1-7-9(12)3-8(4-10(7)13)20(18,19)15-5-11-16-14-6-17(11)2/h3-4,6,15H,5,13H2,1-2H3
InChIKeyYNOKTVYOCAMLAQ-UHFFFAOYSA-N
XLogP0.32
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61127965
3-amino-5-chloro-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332712
2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106491569
3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332490
3-amino-5-fluoro-4-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333363
4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61126178
5-(aminomethyl)-2,3-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106016345
3-amino-5-fluoro-4-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 116791368
2-amino-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61126563
6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridine-3-sulfonamide
CID 35387073
5-amino-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazole-4-sulfonamide
CID 63980428
3-amino-5-fluoro-4-methyl-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
CID 116792020

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 116791657) is 3-amino-5-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cc1c(N)cc(S(=O)(=O)NCc2nncn2C)cc1F.
What is the InChIKey of 3-amino-5-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is YNOKTVYOCAMLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN5O2S/c1-7-9(12)3-8(4-10(7)13)20(18,19)15-5-11-16-14-6-17(11)2/h3-4,6,15H,5,13H2,1-2H3.
What are the key properties of 3-amino-5-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
3-amino-5-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 299.33 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 116791657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).