3-[4-(2,5-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

C18H20N4O4S2 — CID 2346403

IUPAC3-[4-(2,5-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(OC)c(-n2c(-c3cccc(S(=O)(=O)N(C)C)c3)n[nH]c2=S)c1
InChIInChI=1S/C18H20N4O4S2/c1-21(2)28(23,24)14-7-5-6-12(10-14)17-19-20-18(27)22(17)15-11-13(25-3)8-9-16(15)26-4/h5-11H,1-4H3,(H,20,27)
InChIKeyJDGNCHYJHMZICM-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.86
Rot. Bonds6

About 3-[4-(2,5-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

3-[4-(2,5-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 2346403) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 3-[4-(2,5-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2,5-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID2346403
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC Name3-[4-(2,5-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(OC)c(-n2c(-c3cccc(S(=O)(=O)N(C)C)c3)n[nH]c2=S)c1
InChIInChI=1S/C18H20N4O4S2/c1-21(2)28(23,24)14-7-5-6-12(10-14)17-19-20-18(27)22(17)15-11-13(25-3)8-9-16(15)26-4/h5-11H,1-4H3,(H,20,27)
InChIKeyJDGNCHYJHMZICM-UHFFFAOYSA-N
XLogP2.86
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[4-(2,5-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 2346403) is 3-[4-(2,5-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(2,5-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[4-(2,5-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is COc1ccc(OC)c(-n2c(-c3cccc(S(=O)(=O)N(C)C)c3)n[nH]c2=S)c1.
What is the InChIKey of 3-[4-(2,5-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is JDGNCHYJHMZICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c1-21(2)28(23,24)14-7-5-6-12(10-14)17-19-20-18(27)22(17)15-11-13(25-3)8-9-16(15)26-4/h5-11H,1-4H3,(H,20,27).
What are the key properties of 3-[4-(2,5-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[4-(2,5-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 420.52 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 2346403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).