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

C19H22N4O2S2 — CID 5100405

IUPACN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)Nc2nc(SCc3ccccc3)n[nH]2)c1C
InChIInChI=1S/C19H22N4O2S2/c1-12-10-13(2)15(4)17(14(12)3)27(24,25)23-18-20-19(22-21-18)26-11-16-8-6-5-7-9-16/h5-10H,11H2,1-4H3,(H2,20,21,22,23)
InChIKeyTVSJZUGMVGDSNB-UHFFFAOYSA-N
MW402.55 g/mol
LogP4.13
Rot. Bonds6

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

N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide (PubChem CID 5100405) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide
PubChem CID5100405
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)Nc2nc(SCc3ccccc3)n[nH]2)c1C
InChIInChI=1S/C19H22N4O2S2/c1-12-10-13(2)15(4)17(14(12)3)27(24,25)23-18-20-19(22-21-18)26-11-16-8-6-5-7-9-16/h5-10H,11H2,1-4H3,(H2,20,21,22,23)
InChIKeyTVSJZUGMVGDSNB-UHFFFAOYSA-N
XLogP4.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide?
The IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide (CID 5100405) is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide.
What is the SMILES notation for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide?
The canonical SMILES for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide is Cc1cc(C)c(C)c(S(=O)(=O)Nc2nc(SCc3ccccc3)n[nH]2)c1C.
What is the InChIKey of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide?
The InChIKey is TVSJZUGMVGDSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-12-10-13(2)15(4)17(14(12)3)27(24,25)23-18-20-19(22-21-18)26-11-16-8-6-5-7-9-16/h5-10H,11H2,1-4H3,(H2,20,21,22,23).
What are the key properties of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide?
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-2,3,5,6-tetramethylbenzenesulfonamide has a molecular weight of 402.55 g/mol, XLogP of 4.13, 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)-2,3,5,6-tetramethylbenzenesulfonamide is sourced from PubChem (CID 5100405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).