3-[[4-(2-aminoethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide

C13H19N5O2S — CID 116642314

IUPAC3-[[4-(2-aminoethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(Cn2cc(CCN)nn2)c1
InChIInChI=1S/C13H19N5O2S/c1-17(2)21(19,20)13-5-3-4-11(8-13)9-18-10-12(6-7-14)15-16-18/h3-5,8,10H,6-7,9,14H2,1-2H3
InChIKeyHNLBVJZZMBEHTI-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.08
Rot. Bonds6

About 3-[[4-(2-aminoethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide

3-[[4-(2-aminoethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 116642314) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 3-[[4-(2-aminoethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(2-aminoethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID116642314
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name3-[[4-(2-aminoethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(Cn2cc(CCN)nn2)c1
InChIInChI=1S/C13H19N5O2S/c1-17(2)21(19,20)13-5-3-4-11(8-13)9-18-10-12(6-7-14)15-16-18/h3-5,8,10H,6-7,9,14H2,1-2H3
InChIKeyHNLBVJZZMBEHTI-UHFFFAOYSA-N
XLogP0.08
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 81444220
2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine
CID 45490104
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080
3-[(4-amino-5-methyltriazol-1-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 79543098
N,N-dimethyl-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]benzenesulfonamide
CID 134055383
4-[[4-(ethoxymethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 167810001
3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460604
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-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenesulfonamide
CID 30028160
3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 114681418
3-[(3,5-dimethylpiperazin-1-yl)methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 119923881

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-aminoethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[4-(2-aminoethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide (CID 116642314) is 3-[[4-(2-aminoethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[4-(2-aminoethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[4-(2-aminoethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(Cn2cc(CCN)nn2)c1.
What is the InChIKey of 3-[[4-(2-aminoethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is HNLBVJZZMBEHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-17(2)21(19,20)13-5-3-4-11(8-13)9-18-10-12(6-7-14)15-16-18/h3-5,8,10H,6-7,9,14H2,1-2H3.
What are the key properties of 3-[[4-(2-aminoethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
3-[[4-(2-aminoethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 309.40 g/mol, XLogP of 0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-aminoethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 116642314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).