N-[1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide

C19H21FN4O2S2 — CID 3571230

IUPACN-[1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide
SMILESCCn1c(SC)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H21FN4O2S2/c1-3-24-18(21-22-19(24)27-2)17(13-14-7-5-4-6-8-14)23-28(25,26)16-11-9-15(20)10-12-16/h4-12,17,23H,3,13H2,1-2H3
InChIKeyADGVJYZTJBRVHE-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.42
Rot. Bonds8

About N-[1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide

N-[1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide (PubChem CID 3571230) has the molecular formula C19H21FN4O2S2 and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide
PubChem CID3571230
Molecular FormulaC19H21FN4O2S2
Molecular Weight420.54 g/mol
Exact Mass420.11
IUPAC NameN-[1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide
SMILESCCn1c(SC)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H21FN4O2S2/c1-3-24-18(21-22-19(24)27-2)17(13-14-7-5-4-6-8-14)23-28(25,26)16-11-9-15(20)10-12-16/h4-12,17,23H,3,13H2,1-2H3
InChIKeyADGVJYZTJBRVHE-UHFFFAOYSA-N
XLogP3.42
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide (CID 3571230) is N-[1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide is CCn1c(SC)nnc1C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide?
The InChIKey is ADGVJYZTJBRVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2S2/c1-3-24-18(21-22-19(24)27-2)17(13-14-7-5-4-6-8-14)23-28(25,26)16-11-9-15(20)10-12-16/h4-12,17,23H,3,13H2,1-2H3.
What are the key properties of N-[1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide?
N-[1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide has a molecular weight of 420.54 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 3571230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).