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

C18H17FN4O3S2 — CID 1441468

IUPACN-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1nnc(SCC(=O)c2ccccc2)n1-c1ccc(F)cc1
InChIInChI=1S/C18H17FN4O3S2/c1-28(25,26)20-11-17-21-22-18(23(17)15-9-7-14(19)8-10-15)27-12-16(24)13-5-3-2-4-6-13/h2-10,20H,11-12H2,1H3
InChIKeyAGQBFYKFLPUISN-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.43
Rot. Bonds8

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

N-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide (PubChem CID 1441468) has the molecular formula C18H17FN4O3S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide
PubChem CID1441468
Molecular FormulaC18H17FN4O3S2
Molecular Weight420.49 g/mol
Exact Mass420.07
IUPAC NameN-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1nnc(SCC(=O)c2ccccc2)n1-c1ccc(F)cc1
InChIInChI=1S/C18H17FN4O3S2/c1-28(25,26)20-11-17-21-22-18(23(17)15-9-7-14(19)8-10-15)27-12-16(24)13-5-3-2-4-6-13/h2-10,20H,11-12H2,1H3
InChIKeyAGQBFYKFLPUISN-UHFFFAOYSA-N
XLogP2.43
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide
CID 1441498
2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1151096
1-(4-fluorophenyl)-2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4058999
2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 3842048
1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1301447
2-[[4-(4-fluorophenyl)-5-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 1167905
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide
CID 3616206
N-[2-[4-(4-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 5108772
2-fluoro-N-[[4-(3-methylphenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5052899
N-[[4-(4-fluorophenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910713
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 43868256

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide (CID 1441468) is N-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1nnc(SCC(=O)c2ccccc2)n1-c1ccc(F)cc1.
What is the InChIKey of N-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide?
The InChIKey is AGQBFYKFLPUISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S2/c1-28(25,26)20-11-17-21-22-18(23(17)15-9-7-14(19)8-10-15)27-12-16(24)13-5-3-2-4-6-13/h2-10,20H,11-12H2,1H3.
What are the key properties of N-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide?
N-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide has a molecular weight of 420.49 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 1441468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).