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

C15H13FN4O2S2 — CID 17446489

IUPAC3-fluoro-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
SMILESCn1cnnc1Sc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C15H13FN4O2S2/c1-20-10-17-18-15(20)23-13-7-5-12(6-8-13)19-24(21,22)14-4-2-3-11(16)9-14/h2-10,19H,1H3
InChIKeyBHIUPQYYGQKHJC-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.91
Rot. Bonds5

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

3-fluoro-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide (PubChem CID 17446489) has the molecular formula C15H13FN4O2S2 and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-fluoro-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
PubChem CID17446489
Molecular FormulaC15H13FN4O2S2
Molecular Weight364.43 g/mol
Exact Mass364.05
IUPAC Name3-fluoro-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
SMILESCn1cnnc1Sc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C15H13FN4O2S2/c1-20-10-17-18-15(20)23-13-7-5-12(6-8-13)19-24(21,22)14-4-2-3-11(16)9-14/h2-10,19H,1H3
InChIKeyBHIUPQYYGQKHJC-UHFFFAOYSA-N
XLogP2.91
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide (CID 17446489) is 3-fluoro-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide is Cn1cnnc1Sc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1.
What is the InChIKey of 3-fluoro-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide?
The InChIKey is BHIUPQYYGQKHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2S2/c1-20-10-17-18-15(20)23-13-7-5-12(6-8-13)19-24(21,22)14-4-2-3-11(16)9-14/h2-10,19H,1H3.
What are the key properties of 3-fluoro-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide?
3-fluoro-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide has a molecular weight of 364.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 17446489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).