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

C14H19FN4O2S2 — CID 3774819

IUPACN-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCCC(C)Sc1nnc(CNS(=O)(=O)c2ccc(F)cc2)n1C
InChIInChI=1S/C14H19FN4O2S2/c1-4-10(2)22-14-18-17-13(19(14)3)9-16-23(20,21)12-7-5-11(15)6-8-12/h5-8,10,16H,4,9H2,1-3H3
InChIKeyAFBFTKQTLLSPLC-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.32
Rot. Bonds7

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

N-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide (PubChem CID 3774819) has the molecular formula C14H19FN4O2S2 and a molecular weight of 358.46 g/mol. Its IUPAC name is N-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide
PubChem CID3774819
Molecular FormulaC14H19FN4O2S2
Molecular Weight358.46 g/mol
Exact Mass358.09
IUPAC NameN-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide
SMILESCCC(C)Sc1nnc(CNS(=O)(=O)c2ccc(F)cc2)n1C
InChIInChI=1S/C14H19FN4O2S2/c1-4-10(2)22-14-18-17-13(19(14)3)9-16-23(20,21)12-7-5-11(15)6-8-12/h5-8,10,16H,4,9H2,1-3H3
InChIKeyAFBFTKQTLLSPLC-UHFFFAOYSA-N
XLogP2.32
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

N-{[5-(allylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-methylbenzenesulfonamide
CID 3841620
N-(4-Methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-ylmethyl)-4-propyl-benzenesulfonamide
CID 6489541
4-bromo-N-{[4-methyl-5-(2-propynylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzenesulfonamide
CID 3280756
4-bromo-N-{[4-ethyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzenesulfonamide
CID 3836965
4-Fluoro-N-(4-methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-ylmethyl)-benzenesulfonamide
CID 3232064
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]benzenesulfonamide
CID 6499847
4-bromo-N-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzenesulfonamide
CID 1476085
4-chloro-N-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzenesulfonamide
CID 1476077
4-methyl-N-{[4-methyl-5-(propylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzenesulfonamide
CID 3840561
N,N-dimethyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide
CID 2494891
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2572583
N-{[4-allyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-bromobenzenesulfonamide
CID 3731075

Frequently Asked Questions

What is the IUPAC name of N-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide (CID 3774819) is N-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide is CCC(C)Sc1nnc(CNS(=O)(=O)c2ccc(F)cc2)n1C.
What is the InChIKey of N-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide?
The InChIKey is AFBFTKQTLLSPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O2S2/c1-4-10(2)22-14-18-17-13(19(14)3)9-16-23(20,21)12-7-5-11(15)6-8-12/h5-8,10,16H,4,9H2,1-3H3.
What are the key properties of N-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide?
N-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide has a molecular weight of 358.46 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-butan-2-ylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 3774819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).