3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

C19H27N5O2S2 — CID 7650150

IUPAC3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C#N)n2CC(C)C)c1
InChIInChI=1S/C19H27N5O2S2/c1-6-23(7-2)28(25,26)17-10-8-9-16(11-17)18-21-22-19(27-15(5)12-20)24(18)13-14(3)4/h8-11,14-15H,6-7,13H2,1-5H3/t15-/m1/s1
InChIKeyWMRSPKFPVGYVQH-OAHLLOKOSA-N
MW421.59 g/mol
LogP3.64
Rot. Bonds9

About 3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide

3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 7650150) has the molecular formula C19H27N5O2S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
PubChem CID7650150
Molecular FormulaC19H27N5O2S2
Molecular Weight421.59 g/mol
Exact Mass421.16
IUPAC Name3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C#N)n2CC(C)C)c1
InChIInChI=1S/C19H27N5O2S2/c1-6-23(7-2)28(25,26)17-10-8-9-16(11-17)18-21-22-19(27-15(5)12-20)24(18)13-14(3)4/h8-11,14-15H,6-7,13H2,1-5H3/t15-/m1/s1
InChIKeyWMRSPKFPVGYVQH-OAHLLOKOSA-N
XLogP3.64
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16509517
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16509511
3-[5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 43023213
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 42122384
N-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16509507
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 16509512
3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2545533
N,N-diethyl-3-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2338808
3-[4-amino-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 33278982
3-[(1R)-1-cyanoethyl]sulfanyl-N,N-diethyl-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide
CID 40810966
(2S)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2413969
N,N-diethyl-3-[4-methyl-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-3-yl]benzenesulfonamide
CID 60529429

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide (CID 7650150) is 3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C#N)n2CC(C)C)c1.
What is the InChIKey of 3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is WMRSPKFPVGYVQH-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27N5O2S2/c1-6-23(7-2)28(25,26)17-10-8-9-16(11-17)18-21-22-19(27-15(5)12-20)24(18)13-14(3)4/h8-11,14-15H,6-7,13H2,1-5H3/t15-/m1/s1.
What are the key properties of 3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide?
3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 421.59 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 7650150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).