3-[4-amino-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

C15H20N6O2S2 — CID 33278982

IUPAC3-[4-amino-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCC#N)n2N)c1
InChIInChI=1S/C15H20N6O2S2/c1-3-20(4-2)25(22,23)13-8-5-7-12(11-13)14-18-19-15(21(14)17)24-10-6-9-16/h5,7-8,11H,3-4,6,10,17H2,1-2H3
InChIKeyHJBLMQXEXSCJDP-UHFFFAOYSA-N
MW380.50 g/mol
LogP1.70
Rot. Bonds8

About 3-[4-amino-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

3-[4-amino-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 33278982) has the molecular formula C15H20N6O2S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 3-[4-amino-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-amino-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
PubChem CID33278982
Molecular FormulaC15H20N6O2S2
Molecular Weight380.50 g/mol
Exact Mass380.11
IUPAC Name3-[4-amino-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCC#N)n2N)c1
InChIInChI=1S/C15H20N6O2S2/c1-3-20(4-2)25(22,23)13-8-5-7-12(11-13)14-18-19-15(21(14)17)24-10-6-9-16/h5,7-8,11H,3-4,6,10,17H2,1-2H3
InChIKeyHJBLMQXEXSCJDP-UHFFFAOYSA-N
XLogP1.70
TPSA117.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[4-amino-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (CID 33278982) is 3-[4-amino-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-amino-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[4-amino-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCC#N)n2N)c1.
What is the InChIKey of 3-[4-amino-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is HJBLMQXEXSCJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2S2/c1-3-20(4-2)25(22,23)13-8-5-7-12(11-13)14-18-19-15(21(14)17)24-10-6-9-16/h5,7-8,11H,3-4,6,10,17H2,1-2H3.
What are the key properties of 3-[4-amino-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
3-[4-amino-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 380.50 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 33278982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).