4-fluoro-3-methyl-5-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide

C12H14FN5O2S — CID 106082078

IUPAC4-fluoro-3-methyl-5-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)Nc2nccnn2)cc(C)c1F
InChIInChI=1S/C12H14FN5O2S/c1-8-5-10(6-9(7-14-2)11(8)13)21(19,20)18-12-15-3-4-16-17-12/h3-6,14H,7H2,1-2H3,(H,15,17,18)
InChIKeyUHUNIKDNIWVYFM-UHFFFAOYSA-N
MW311.34 g/mol
LogP0.84
Rot. Bonds5

About 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide

4-fluoro-3-methyl-5-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide (PubChem CID 106082078) has the molecular formula C12H14FN5O2S and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-5-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide
PubChem CID106082078
Molecular FormulaC12H14FN5O2S
Molecular Weight311.34 g/mol
Exact Mass311.09
IUPAC Name4-fluoro-3-methyl-5-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)Nc2nccnn2)cc(C)c1F
InChIInChI=1S/C12H14FN5O2S/c1-8-5-10(6-9(7-14-2)11(8)13)21(19,20)18-12-15-3-4-16-17-12/h3-6,14H,7H2,1-2H3,(H,15,17,18)
InChIKeyUHUNIKDNIWVYFM-UHFFFAOYSA-N
XLogP0.84
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-fluoro-2-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 106081960
4-fluoro-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 81434734
3-amino-4-chloro-5-methyl-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 114386905
2-methyl-5-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 106081913
4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 81428139
3-(aminomethyl)-4-fluoro-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 114387255
4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077620
3-amino-5-fluoro-4-methoxy-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 114626331
N-(1-cyclobutylethyl)-4-fluoro-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106084928
3-[(tert-butylamino)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide
CID 81434826
1-[5-(azepan-1-ylsulfonyl)-2-fluoro-3-methylphenyl]-N-methylmethanamine
CID 81427594
4-fluoro-N-hexan-3-yl-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106055480

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide (CID 106082078) is 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide is CNCc1cc(S(=O)(=O)Nc2nccnn2)cc(C)c1F.
What is the InChIKey of 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide?
The InChIKey is UHUNIKDNIWVYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O2S/c1-8-5-10(6-9(7-14-2)11(8)13)21(19,20)18-12-15-3-4-16-17-12/h3-6,14H,7H2,1-2H3,(H,15,17,18).
What are the key properties of 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide?
4-fluoro-3-methyl-5-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide has a molecular weight of 311.34 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 106082078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).