1-[3-(methylaminomethyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide

C12H17N5O2S — CID 106013300

IUPAC1-[3-(methylaminomethyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
SMILESCNCc1cccc(CS(=O)(=O)NCc2ncn[nH]2)c1
InChIInChI=1S/C12H17N5O2S/c1-13-6-10-3-2-4-11(5-10)8-20(18,19)16-7-12-14-9-15-17-12/h2-5,9,13,16H,6-8H2,1H3,(H,14,15,17)
InChIKeyXXMGXWSAQUTXKU-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.14
Rot. Bonds7

About 1-[3-(methylaminomethyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide

1-[3-(methylaminomethyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide (PubChem CID 106013300) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
PubChem CID106013300
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name1-[3-(methylaminomethyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
SMILESCNCc1cccc(CS(=O)(=O)NCc2ncn[nH]2)c1
InChIInChI=1S/C12H17N5O2S/c1-13-6-10-3-2-4-11(5-10)8-20(18,19)16-7-12-14-9-15-17-12/h2-5,9,13,16H,6-8H2,1H3,(H,14,15,17)
InChIKeyXXMGXWSAQUTXKU-UHFFFAOYSA-N
XLogP0.14
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013219
1-[3-(methylaminomethyl)phenyl]-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 106030794
N-[2-(1H-imidazol-2-yl)ethyl]-1-[3-(methylaminomethyl)phenyl]methanesulfonamide
CID 106085203
4-(methylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-sulfonamide
CID 106013512
1-(3-aminophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]methanesulfonamide
CID 64517241
1-[3-(methylaminomethyl)phenyl]-N-(2-methylsulfanylethyl)methanesulfonamide
CID 114141318
N-[2-(dimethylamino)ethyl]-1-[3-(methylaminomethyl)phenyl]methanesulfonamide
CID 106032445
4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)butane-1-sulfonamide
CID 106013145
4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide
CID 64530384
1-[3-(methylaminomethyl)phenyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanesulfonamide
CID 106410708
1-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide
CID 63666633
2-chloro-5-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106067992

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide?
The IUPAC name of 1-[3-(methylaminomethyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide (CID 106013300) is 1-[3-(methylaminomethyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1-[3-(methylaminomethyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide?
The canonical SMILES for 1-[3-(methylaminomethyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide is CNCc1cccc(CS(=O)(=O)NCc2ncn[nH]2)c1.
What is the InChIKey of 1-[3-(methylaminomethyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide?
The InChIKey is XXMGXWSAQUTXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-13-6-10-3-2-4-11(5-10)8-20(18,19)16-7-12-14-9-15-17-12/h2-5,9,13,16H,6-8H2,1H3,(H,14,15,17).
What are the key properties of 1-[3-(methylaminomethyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide?
1-[3-(methylaminomethyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)methanesulfonamide is sourced from PubChem (CID 106013300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).