N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide

C12H15FN4O3S — CID 107328256

IUPACN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
SMILESCCOc1n[nH]c(NS(=O)(=O)c2c(C)cc(F)cc2C)n1
InChIInChI=1S/C12H15FN4O3S/c1-4-20-12-14-11(15-16-12)17-21(18,19)10-7(2)5-9(13)6-8(10)3/h5-6H,4H2,1-3H3,(H2,14,15,16,17)
InChIKeyUQWYKYUHOUKRFC-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.76
Rot. Bonds5

About N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide

N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide (PubChem CID 107328256) has the molecular formula C12H15FN4O3S and a molecular weight of 314.34 g/mol. Its IUPAC name is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
PubChem CID107328256
Molecular FormulaC12H15FN4O3S
Molecular Weight314.34 g/mol
Exact Mass314.08
IUPAC NameN-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
SMILESCCOc1n[nH]c(NS(=O)(=O)c2c(C)cc(F)cc2C)n1
InChIInChI=1S/C12H15FN4O3S/c1-4-20-12-14-11(15-16-12)17-21(18,19)10-7(2)5-9(13)6-8(10)3/h5-6H,4H2,1-3H3,(H2,14,15,16,17)
InChIKeyUQWYKYUHOUKRFC-UHFFFAOYSA-N
XLogP1.76
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4,6-trimethyl-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 2147927
N-(5-amino-1H-1,2,4-triazol-3-yl)-4-methylbenzenesulfonamide
CID 13772887
4-Fluoro-2-methyl-n-(1h-[1,2,4]triazol-3-yl)-benzenesulfonamide
CID 52100225
5-fluoro-2-methyl-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 55152224
2-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-methylbenzenesulfonamide
CID 83083975
2,4-difluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 83084424
3,5-difluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 83084553
3-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-methylbenzenesulfonamide
CID 83084898
3,4-difluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 83085237
4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzenesulfonamide
CID 83085336
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 83090794
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 83090796

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
The IUPAC name of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide (CID 107328256) is N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide is CCOc1n[nH]c(NS(=O)(=O)c2c(C)cc(F)cc2C)n1.
What is the InChIKey of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
The InChIKey is UQWYKYUHOUKRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O3S/c1-4-20-12-14-11(15-16-12)17-21(18,19)10-7(2)5-9(13)6-8(10)3/h5-6H,4H2,1-3H3,(H2,14,15,16,17).
What are the key properties of N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide has a molecular weight of 314.34 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 107328256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).