3-[4-(2,2-dimethoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

C18H26N4O4S2 — CID 55314504

IUPAC3-[4-(2,2-dimethoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESC=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1CC(OC)OC
InChIInChI=1S/C18H26N4O4S2/c1-13(2)12-27-18-20-19-17(22(18)11-16(25-5)26-6)14-8-7-9-15(10-14)28(23,24)21(3)4/h7-10,16H,1,11-12H2,2-6H3
InChIKeyLDCLRNSKLRZHOI-UHFFFAOYSA-N
MW426.56 g/mol
LogP2.48
Rot. Bonds10

About 3-[4-(2,2-dimethoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

3-[4-(2,2-dimethoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 55314504) has the molecular formula C18H26N4O4S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-[4-(2,2-dimethoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2,2-dimethoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID55314504
Molecular FormulaC18H26N4O4S2
Molecular Weight426.56 g/mol
Exact Mass426.14
IUPAC Name3-[4-(2,2-dimethoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESC=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1CC(OC)OC
InChIInChI=1S/C18H26N4O4S2/c1-13(2)12-27-18-20-19-17(22(18)11-16(25-5)26-6)14-8-7-9-15(10-14)28(23,24)21(3)4/h7-10,16H,1,11-12H2,2-6H3
InChIKeyLDCLRNSKLRZHOI-UHFFFAOYSA-N
XLogP2.48
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[5-butylsulfanyl-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 18285965
3-[4-(2,2-dimethoxyethyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 55314433
3-[4-(2,2-dimethoxyethyl)-5-(2-thiophen-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 56522225
3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 78763342
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16509511
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
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 42122384
3-[5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 43023213
2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2545564
3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 7650150
N-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2545499

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[4-(2,2-dimethoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 55314504) is 3-[4-(2,2-dimethoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(2,2-dimethoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[4-(2,2-dimethoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1CC(OC)OC.
What is the InChIKey of 3-[4-(2,2-dimethoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is LDCLRNSKLRZHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S2/c1-13(2)12-27-18-20-19-17(22(18)11-16(25-5)26-6)14-8-7-9-15(10-14)28(23,24)21(3)4/h7-10,16H,1,11-12H2,2-6H3.
What are the key properties of 3-[4-(2,2-dimethoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[4-(2,2-dimethoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 426.56 g/mol, XLogP of 2.48, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 55314504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).