N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzenesulfonamide

C18H20N4O2S2 — CID 5017626

IUPACN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2nc(SCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C18H20N4O2S2/c1-13(2)15-8-10-16(11-9-15)26(23,24)22-17-19-18(21-20-17)25-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H2,19,20,21,22)
InChIKeyMXJHBHLYGYEACP-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.02
Rot. Bonds7

About N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzenesulfonamide

N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzenesulfonamide (PubChem CID 5017626) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzenesulfonamide
PubChem CID5017626
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2nc(SCc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C18H20N4O2S2/c1-13(2)15-8-10-16(11-9-15)26(23,24)22-17-19-18(21-20-17)25-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H2,19,20,21,22)
InChIKeyMXJHBHLYGYEACP-UHFFFAOYSA-N
XLogP4.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.02
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)-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzenesulfonamide (CID 5017626) is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)Nc2nc(SCc3ccccc3)n[nH]2)cc1.
What is the InChIKey of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzenesulfonamide?
The InChIKey is MXJHBHLYGYEACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-13(2)15-8-10-16(11-9-15)26(23,24)22-17-19-18(21-20-17)25-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H2,19,20,21,22).
What are the key properties of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzenesulfonamide?
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzenesulfonamide has a molecular weight of 388.52 g/mol, XLogP of 4.02, 7 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)-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 5017626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).