3-(4-benzyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide

C21H26N4O2S2 — CID 2547678

IUPAC3-(4-benzyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
SMILESCCSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1Cc1ccccc1
InChIInChI=1S/C21H26N4O2S2/c1-4-24(5-2)29(26,27)19-14-10-13-18(15-19)20-22-23-21(28-6-3)25(20)16-17-11-8-7-9-12-17/h7-15H,4-6,16H2,1-3H3
InChIKeyFXTCNLXWYWXFPA-UHFFFAOYSA-N
MW430.60 g/mol
LogP4.14
Rot. Bonds9

About 3-(4-benzyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide

3-(4-benzyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide (PubChem CID 2547678) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 3-(4-benzyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(4-benzyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
PubChem CID2547678
Molecular FormulaC21H26N4O2S2
Molecular Weight430.60 g/mol
Exact Mass430.15
IUPAC Name3-(4-benzyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
SMILESCCSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1Cc1ccccc1
InChIInChI=1S/C21H26N4O2S2/c1-4-24(5-2)29(26,27)19-14-10-13-18(15-19)20-22-23-21(28-6-3)25(20)16-17-11-8-7-9-12-17/h7-15H,4-6,16H2,1-3H3
InChIKeyFXTCNLXWYWXFPA-UHFFFAOYSA-N
XLogP4.14
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-(4-benzyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide (CID 2547678) is 3-(4-benzyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-(4-benzyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-(4-benzyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide is CCSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1Cc1ccccc1.
What is the InChIKey of 3-(4-benzyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide?
The InChIKey is FXTCNLXWYWXFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-4-24(5-2)29(26,27)19-14-10-13-18(15-19)20-22-23-21(28-6-3)25(20)16-17-11-8-7-9-12-17/h7-15H,4-6,16H2,1-3H3.
What are the key properties of 3-(4-benzyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide?
3-(4-benzyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide has a molecular weight of 430.60 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyl-5-ethylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2547678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).