N,N-diethyl-3-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide

C20H24N4O2S2 — CID 2346386

IUPACN,N-diethyl-3-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2CCc2ccccc2)c1
InChIInChI=1S/C20H24N4O2S2/c1-3-23(4-2)28(25,26)18-12-8-11-17(15-18)19-21-22-20(27)24(19)14-13-16-9-6-5-7-10-16/h5-12,15H,3-4,13-14H2,1-2H3,(H,22,27)
InChIKeyKKSZTGUVOUDGQT-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.88
Rot. Bonds8

About N,N-diethyl-3-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide

N,N-diethyl-3-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 2346386) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N,N-diethyl-3-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID2346386
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC NameN,N-diethyl-3-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2CCc2ccccc2)c1
InChIInChI=1S/C20H24N4O2S2/c1-3-23(4-2)28(25,26)18-12-8-11-17(15-18)19-21-22-20(27)24(19)14-13-16-9-6-5-7-10-16/h5-12,15H,3-4,13-14H2,1-2H3,(H,22,27)
InChIKeyKKSZTGUVOUDGQT-UHFFFAOYSA-N
XLogP3.88
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N,N-diethyl-3-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide (CID 2346386) is N,N-diethyl-3-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2n[nH]c(=S)n2CCc2ccccc2)c1.
What is the InChIKey of N,N-diethyl-3-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is KKSZTGUVOUDGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-3-23(4-2)28(25,26)18-12-8-11-17(15-18)19-21-22-20(27)24(19)14-13-16-9-6-5-7-10-16/h5-12,15H,3-4,13-14H2,1-2H3,(H,22,27).
What are the key properties of N,N-diethyl-3-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
N,N-diethyl-3-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 416.57 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 2346386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).