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

C18H28N4O4S2 — CID 18285965

IUPAC3-[5-butylsulfanyl-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCCCCSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1CC(OC)OC
InChIInChI=1S/C18H28N4O4S2/c1-6-7-11-27-18-20-19-17(22(18)13-16(25-4)26-5)14-9-8-10-15(12-14)28(23,24)21(2)3/h8-10,12,16H,6-7,11,13H2,1-5H3
InChIKeyYMQWBOSOFMEJFO-UHFFFAOYSA-N
MW428.58 g/mol
LogP2.71
Rot. Bonds11

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

3-[5-butylsulfanyl-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 18285965) has the molecular formula C18H28N4O4S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 3-[5-butylsulfanyl-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-butylsulfanyl-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID18285965
Molecular FormulaC18H28N4O4S2
Molecular Weight428.58 g/mol
Exact Mass428.16
IUPAC Name3-[5-butylsulfanyl-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCCCCSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1CC(OC)OC
InChIInChI=1S/C18H28N4O4S2/c1-6-7-11-27-18-20-19-17(22(18)13-16(25-4)26-5)14-9-8-10-15(12-14)28(23,24)21(2)3/h8-10,12,16H,6-7,11,13H2,1-5H3
InChIKeyYMQWBOSOFMEJFO-UHFFFAOYSA-N
XLogP2.71
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2,2-dimethoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 55314504
3-[4-(2,2-dimethoxyethyl)-5-(2-thiophen-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 56522225
3-[4-(2,2-dimethoxyethyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 55314433
3-[4-(2,5-dimethoxyphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2617585
3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 78763342
3-[4-amino-5-[3-(dimethylsulfamoyl)propylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 56506971
3-[5-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 43023213
3-(4-amino-5-propylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
CID 24604083
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16509511
3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole
CID 78812573
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 16509512
N-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16509507

Frequently Asked Questions

What is the IUPAC name of 3-[5-butylsulfanyl-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[5-butylsulfanyl-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 18285965) is 3-[5-butylsulfanyl-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[5-butylsulfanyl-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[5-butylsulfanyl-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is CCCCSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1CC(OC)OC.
What is the InChIKey of 3-[5-butylsulfanyl-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is YMQWBOSOFMEJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S2/c1-6-7-11-27-18-20-19-17(22(18)13-16(25-4)26-5)14-9-8-10-15(12-14)28(23,24)21(2)3/h8-10,12,16H,6-7,11,13H2,1-5H3.
What are the key properties of 3-[5-butylsulfanyl-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[5-butylsulfanyl-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 428.58 g/mol, XLogP of 2.71, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-butylsulfanyl-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 18285965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).