4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

C13H19N5O2S — CID 106283858

IUPAC4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NC(C)c2ncn[nH]2)ccc1C
InChIInChI=1S/C13H19N5O2S/c1-9-4-5-12(6-11(9)7-14-3)21(19,20)18-10(2)13-15-8-16-17-13/h4-6,8,10,14,18H,7H2,1-3H3,(H,15,16,17)
InChIKeyWEEZJCLTTJJNSG-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.87
Rot. Bonds6

About 4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 106283858) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
PubChem CID106283858
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NC(C)c2ncn[nH]2)ccc1C
InChIInChI=1S/C13H19N5O2S/c1-9-4-5-12(6-11(9)7-14-3)21(19,20)18-10(2)13-15-8-16-17-13/h4-6,8,10,14,18H,7H2,1-3H3,(H,15,16,17)
InChIKeyWEEZJCLTTJJNSG-UHFFFAOYSA-N
XLogP0.87
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-(methylaminomethyl)-N-pentan-3-ylbenzenesulfonamide
CID 106032169
5-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 106283763
4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103885398
4-(hydroxymethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283902
4-(bromomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 114168203
2-hydroxy-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
CID 106281481
4-(ethylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283457
3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283475
2-(propylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-sulfonamide
CID 106283483
3-fluoro-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106282414
4-(2-hydroxyethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283922
N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106084672

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (CID 106283858) is 4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is CNCc1cc(S(=O)(=O)NC(C)c2ncn[nH]2)ccc1C.
What is the InChIKey of 4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is WEEZJCLTTJJNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-9-4-5-12(6-11(9)7-14-3)21(19,20)18-10(2)13-15-8-16-17-13/h4-6,8,10,14,18H,7H2,1-3H3,(H,15,16,17).
What are the key properties of 4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 309.40 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106283858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).