N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-5-fluoro-2-methylbenzenesulfonamide

C16H15FN4O2S2 — CID 3857522

IUPACN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-5-fluoro-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1nc(SCc2ccccc2)n[nH]1
InChIInChI=1S/C16H15FN4O2S2/c1-11-7-8-13(17)9-14(11)25(22,23)21-15-18-16(20-19-15)24-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,18,19,20,21)
InChIKeySXTWUJHQHHSREK-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.35
Rot. Bonds6

About N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-5-fluoro-2-methylbenzenesulfonamide

N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-5-fluoro-2-methylbenzenesulfonamide (PubChem CID 3857522) has the molecular formula C16H15FN4O2S2 and a molecular weight of 378.45 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-5-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-5-fluoro-2-methylbenzenesulfonamide
PubChem CID3857522
Molecular FormulaC16H15FN4O2S2
Molecular Weight378.45 g/mol
Exact Mass378.06
IUPAC NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-5-fluoro-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1nc(SCc2ccccc2)n[nH]1
InChIInChI=1S/C16H15FN4O2S2/c1-11-7-8-13(17)9-14(11)25(22,23)21-15-18-16(20-19-15)24-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,18,19,20,21)
InChIKeySXTWUJHQHHSREK-UHFFFAOYSA-N
XLogP3.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-5-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-5-fluoro-2-methylbenzenesulfonamide (CID 3857522) is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-5-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-5-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-5-fluoro-2-methylbenzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)Nc1nc(SCc2ccccc2)n[nH]1.
What is the InChIKey of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-5-fluoro-2-methylbenzenesulfonamide?
The InChIKey is SXTWUJHQHHSREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S2/c1-11-7-8-13(17)9-14(11)25(22,23)21-15-18-16(20-19-15)24-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,18,19,20,21).
What are the key properties of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-5-fluoro-2-methylbenzenesulfonamide?
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-5-fluoro-2-methylbenzenesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-5-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 3857522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).