N-(4-fluorophenyl)-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]methanesulfonamide

C19H19FN4O3S2 — CID 50752289

IUPACN-(4-fluorophenyl)-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]methanesulfonamide
SMILESCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C19H19FN4O3S2/c1-23-18(12-24(29(2,26)27)16-10-8-15(20)9-11-16)21-22-19(23)28-13-17(25)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3
InChIKeyLAIJIOBKQFTRHK-UHFFFAOYSA-N
MW434.52 g/mol
LogP2.90
Rot. Bonds8

About N-(4-fluorophenyl)-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]methanesulfonamide

N-(4-fluorophenyl)-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]methanesulfonamide (PubChem CID 50752289) has the molecular formula C19H19FN4O3S2 and a molecular weight of 434.52 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]methanesulfonamide
PubChem CID50752289
Molecular FormulaC19H19FN4O3S2
Molecular Weight434.52 g/mol
Exact Mass434.09
IUPAC NameN-(4-fluorophenyl)-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]methanesulfonamide
SMILESCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C19H19FN4O3S2/c1-23-18(12-24(29(2,26)27)16-10-8-15(20)9-11-16)21-22-19(23)28-13-17(25)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3
InChIKeyLAIJIOBKQFTRHK-UHFFFAOYSA-N
XLogP2.90
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]methanesulfonamide?
The IUPAC name of N-(4-fluorophenyl)-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]methanesulfonamide (CID 50752289) is N-(4-fluorophenyl)-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]methanesulfonamide.
What is the SMILES notation for N-(4-fluorophenyl)-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]methanesulfonamide?
The canonical SMILES for N-(4-fluorophenyl)-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]methanesulfonamide is Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)c1ccccc1.
What is the InChIKey of N-(4-fluorophenyl)-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]methanesulfonamide?
The InChIKey is LAIJIOBKQFTRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S2/c1-23-18(12-24(29(2,26)27)16-10-8-15(20)9-11-16)21-22-19(23)28-13-17(25)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3.
What are the key properties of N-(4-fluorophenyl)-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]methanesulfonamide?
N-(4-fluorophenyl)-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]methanesulfonamide has a molecular weight of 434.52 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]methanesulfonamide is sourced from PubChem (CID 50752289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).