3-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide

C13H18N4O3S — CID 81444220

IUPAC3-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCC(O)c1cn(Cc2cccc(S(=O)(=O)N(C)C)c2)nn1
InChIInChI=1S/C13H18N4O3S/c1-10(18)13-9-17(15-14-13)8-11-5-4-6-12(7-11)21(19,20)16(2)3/h4-7,9-10,18H,8H2,1-3H3
InChIKeyXWBACHSDWXOMNJ-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.63
Rot. Bonds5

About 3-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide

3-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 81444220) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID81444220
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name3-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCC(O)c1cn(Cc2cccc(S(=O)(=O)N(C)C)c2)nn1
InChIInChI=1S/C13H18N4O3S/c1-10(18)13-9-17(15-14-13)8-11-5-4-6-12(7-11)21(19,20)16(2)3/h4-7,9-10,18H,8H2,1-3H3
InChIKeyXWBACHSDWXOMNJ-UHFFFAOYSA-N
XLogP0.63
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(2-aminoethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 116642314
(1S)-1-(1-benzyltriazol-4-yl)ethanol
CID 75176225
(1R)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanol
CID 67547455
1-[1-(quinolin-6-ylmethyl)triazol-4-yl]ethanol
CID 81444006
3-[(4-amino-5-methyltriazol-1-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 79543098
1-[1-[(3-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419923
[3-(dimethylsulfamoyl)phenyl]methyl-[(2R)-2-hydroxypropyl]azanium
CID 2455455
3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
CID 2106886
3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 29430254
N,N-dimethyl-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]benzenesulfonamide
CID 134055383
N,N-dimethyl-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenesulfonamide
CID 30028160
3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 114681418

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide (CID 81444220) is 3-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide is CC(O)c1cn(Cc2cccc(S(=O)(=O)N(C)C)c2)nn1.
What is the InChIKey of 3-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is XWBACHSDWXOMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-10(18)13-9-17(15-14-13)8-11-5-4-6-12(7-11)21(19,20)16(2)3/h4-7,9-10,18H,8H2,1-3H3.
What are the key properties of 3-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
3-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 310.38 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 81444220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).