N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide

C17H17FN4O2S2 — CID 6489531

IUPACN-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCn1c(CNS(=O)(=O)c2ccc(F)cc2)nnc1SCc1ccccc1
InChIInChI=1S/C17H17FN4O2S2/c1-22-16(11-19-26(23,24)15-9-7-14(18)8-10-15)20-21-17(22)25-12-13-5-3-2-4-6-13/h2-10,19H,11-12H2,1H3
InChIKeyMBAHEZRGDQWSPE-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.72
Rot. Bonds7

About N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide

N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide (PubChem CID 6489531) has the molecular formula C17H17FN4O2S2 and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide
PubChem CID6489531
Molecular FormulaC17H17FN4O2S2
Molecular Weight392.48 g/mol
Exact Mass392.08
IUPAC NameN-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCn1c(CNS(=O)(=O)c2ccc(F)cc2)nnc1SCc1ccccc1
InChIInChI=1S/C17H17FN4O2S2/c1-22-16(11-19-26(23,24)15-9-7-14(18)8-10-15)20-21-17(22)25-12-13-5-3-2-4-6-13/h2-10,19H,11-12H2,1H3
InChIKeyMBAHEZRGDQWSPE-UHFFFAOYSA-N
XLogP2.72
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide (CID 6489531) is N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide is Cn1c(CNS(=O)(=O)c2ccc(F)cc2)nnc1SCc1ccccc1.
What is the InChIKey of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide?
The InChIKey is MBAHEZRGDQWSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S2/c1-22-16(11-19-26(23,24)15-9-7-14(18)8-10-15)20-21-17(22)25-12-13-5-3-2-4-6-13/h2-10,19H,11-12H2,1H3.
What are the key properties of N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide?
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide has a molecular weight of 392.48 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 6489531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).