N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide

C20H24N4O2S2 — CID 3838135

IUPACN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)Nc2nc(SCc3ccccc3)n[nH]2)c(C)c1C
InChIInChI=1S/C20H24N4O2S2/c1-12-13(2)15(4)18(16(5)14(12)3)28(25,26)24-19-21-20(23-22-19)27-11-17-9-7-6-8-10-17/h6-10H,11H2,1-5H3,(H2,21,22,23,24)
InChIKeyBZUXRGZQQACNRJ-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.44
Rot. Bonds6

About N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide

N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 3838135) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID3838135
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)Nc2nc(SCc3ccccc3)n[nH]2)c(C)c1C
InChIInChI=1S/C20H24N4O2S2/c1-12-13(2)15(4)18(16(5)14(12)3)28(25,26)24-19-21-20(23-22-19)27-11-17-9-7-6-8-10-17/h6-10H,11H2,1-5H3,(H2,21,22,23,24)
InChIKeyBZUXRGZQQACNRJ-UHFFFAOYSA-N
XLogP4.44
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide with MolForge

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Related Compounds

N-{5-[(2-methylbenzyl)sulfanyl]-1H-1,2,4-triazol-3-yl}benzenesulfonamide
CID 3769559
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 3857522
N-(5-amino-1H-1,2,4-triazol-3-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 11772959
4-butyl-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 25041410
N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-4-phenylbenzenesulfonamide
CID 3276317
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-methylbenzenesulfonamide
CID 3668624
3-methyl-N-{5-[(2-methylbenzyl)sulfanyl]-1H-1,2,4-triazol-3-yl}benzenesulfonamide
CID 3745836
2,3,5,6-tetramethyl-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
CID 3860092
N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-2-sulfonamide
CID 4583452
N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)naphthalene-1-sulfonamide
CID 5016438
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzenesulfonamide
CID 5017626
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide
CID 5100405

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 3838135) is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)Nc2nc(SCc3ccccc3)n[nH]2)c(C)c1C.
What is the InChIKey of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is BZUXRGZQQACNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-12-13(2)15(4)18(16(5)14(12)3)28(25,26)24-19-21-20(23-22-19)27-11-17-9-7-6-8-10-17/h6-10H,11H2,1-5H3,(H2,21,22,23,24).
What are the key properties of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 416.57 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 3838135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).