3-[(4-amino-5-methyltriazol-1-yl)methyl]-N,N-dimethylbenzenesulfonamide

C12H17N5O2S — CID 79543098

IUPAC3-[(4-amino-5-methyltriazol-1-yl)methyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(N)nnn1Cc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C12H17N5O2S/c1-9-12(13)14-15-17(9)8-10-5-4-6-11(7-10)20(18,19)16(2)3/h4-7H,8,13H2,1-3H3
InChIKeyKXSMZDKVCNPTKW-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.47
Rot. Bonds4

About 3-[(4-amino-5-methyltriazol-1-yl)methyl]-N,N-dimethylbenzenesulfonamide

3-[(4-amino-5-methyltriazol-1-yl)methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 79543098) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-[(4-amino-5-methyltriazol-1-yl)methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(4-amino-5-methyltriazol-1-yl)methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID79543098
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name3-[(4-amino-5-methyltriazol-1-yl)methyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(N)nnn1Cc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C12H17N5O2S/c1-9-12(13)14-15-17(9)8-10-5-4-6-11(7-10)20(18,19)16(2)3/h4-7H,8,13H2,1-3H3
InChIKeyKXSMZDKVCNPTKW-UHFFFAOYSA-N
XLogP0.47
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-chlorophenyl)methyl]-5-methyltriazol-4-amine
CID 79542116
3-[[4-(2-aminoethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 116642314
3-[(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 167947859
3-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 81444220
3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
CID 2106886
3-[(3-ethyl-2-oxo-1-pyridinyl)methyl]-N,N-dimethylbenzenesulfonamide
CID 136572202
3-[[4-(aminomethyl)-2-methylpyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 115486456
3-(2,2-dimethylpropyl)-N,N-dimethylbenzenesulfonamide
CID 59836579
N,N-dimethylazulene-5-sulfonamide
CID 67469153
1-[(4-chloro-3-fluorophenyl)methyl]-5-methyltriazol-4-amine
CID 107889101
3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 29430254
[3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2508289

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-5-methyltriazol-1-yl)methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[(4-amino-5-methyltriazol-1-yl)methyl]-N,N-dimethylbenzenesulfonamide (CID 79543098) is 3-[(4-amino-5-methyltriazol-1-yl)methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[(4-amino-5-methyltriazol-1-yl)methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[(4-amino-5-methyltriazol-1-yl)methyl]-N,N-dimethylbenzenesulfonamide is Cc1c(N)nnn1Cc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 3-[(4-amino-5-methyltriazol-1-yl)methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is KXSMZDKVCNPTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-9-12(13)14-15-17(9)8-10-5-4-6-11(7-10)20(18,19)16(2)3/h4-7H,8,13H2,1-3H3.
What are the key properties of 3-[(4-amino-5-methyltriazol-1-yl)methyl]-N,N-dimethylbenzenesulfonamide?
3-[(4-amino-5-methyltriazol-1-yl)methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-5-methyltriazol-1-yl)methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 79543098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).