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

C11H14FN5O2S — CID 64510200

IUPAC3-amino-4-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2ccc(F)c(N)c2)n[nH]1
InChIInChI=1S/C11H14FN5O2S/c1-7-14-11(16-15-7)6-17(2)20(18,19)8-3-4-9(12)10(13)5-8/h3-5H,6,13H2,1-2H3,(H,14,15,16)
InChIKeyGZZFOGNIUWEDLQ-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.66
Rot. Bonds4

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

3-amino-4-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 64510200) has the molecular formula C11H14FN5O2S and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID64510200
Molecular FormulaC11H14FN5O2S
Molecular Weight299.33 g/mol
Exact Mass299.09
IUPAC Name3-amino-4-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2ccc(F)c(N)c2)n[nH]1
InChIInChI=1S/C11H14FN5O2S/c1-7-14-11(16-15-7)6-17(2)20(18,19)8-3-4-9(12)10(13)5-8/h3-5H,6,13H2,1-2H3,(H,14,15,16)
InChIKeyGZZFOGNIUWEDLQ-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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Related Compounds

4-amino-3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 82844114
4-amino-3-bromo-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64511359
3-fluoro-4-methoxy-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64510741
3-amino-N,5-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64512724
5-amino-2,3-difluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 65022286
5-amino-2-fluoro-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 80642560
3-amino-4-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64512733
3-amino-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63842225
5-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl]pyridine-2-carbothioamide
CID 114614521
3-amino-4-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 61138250
2,4,6-trichloro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64512691
N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 64511314

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 64510200) is 3-amino-4-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cc1nc(CN(C)S(=O)(=O)c2ccc(F)c(N)c2)n[nH]1.
What is the InChIKey of 3-amino-4-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is GZZFOGNIUWEDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN5O2S/c1-7-14-11(16-15-7)6-17(2)20(18,19)8-3-4-9(12)10(13)5-8/h3-5H,6,13H2,1-2H3,(H,14,15,16).
What are the key properties of 3-amino-4-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
3-amino-4-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 3-amino-4-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 64510200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).