3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C10H11FN4O3S — CID 54883492

IUPAC3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ncn[nH]2)cc1F
InChIInChI=1S/C10H11FN4O3S/c1-18-9-3-2-7(4-8(9)11)19(16,17)14-5-10-12-6-13-15-10/h2-4,6,14H,5H2,1H3,(H,12,13,15)
InChIKeyLVMODTOSQNFHFQ-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.43
Rot. Bonds5

About 3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 54883492) has the molecular formula C10H11FN4O3S and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID54883492
Molecular FormulaC10H11FN4O3S
Molecular Weight286.29 g/mol
Exact Mass286.05
IUPAC Name3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ncn[nH]2)cc1F
InChIInChI=1S/C10H11FN4O3S/c1-18-9-3-2-7(4-8(9)11)19(16,17)14-5-10-12-6-13-15-10/h2-4,6,14H,5H2,1H3,(H,12,13,15)
InChIKeyLVMODTOSQNFHFQ-UHFFFAOYSA-N
XLogP0.43
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61111745
4-fluoro-3-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013328
3-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 37478597
4-fluoro-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 60983705
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 107651530
methyl 4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoate
CID 60983083
N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 122252837
3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106067944
N-[(4-aminophenyl)methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 43604563
3-methoxy-4-(1H-1,2,4-triazol-5-ylmethylsulfamoyl)benzoic acid
CID 102694756
2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883353
2,5-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883734

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 54883492) is 3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2ncn[nH]2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is LVMODTOSQNFHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4O3S/c1-18-9-3-2-7(4-8(9)11)19(16,17)14-5-10-12-6-13-15-10/h2-4,6,14H,5H2,1H3,(H,12,13,15).
What are the key properties of 3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 286.29 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 54883492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).