1-[4-(aminomethyl)phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide

C13H19N5O2S — CID 63330283

IUPAC1-[4-(aminomethyl)phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide
SMILESCn1cnnc1CCNS(=O)(=O)Cc1ccc(CN)cc1
InChIInChI=1S/C13H19N5O2S/c1-18-10-15-17-13(18)6-7-16-21(19,20)9-12-4-2-11(8-14)3-5-12/h2-5,10,16H,6-9,14H2,1H3
InChIKeyOXGYPPVSUWPBEG-UHFFFAOYSA-N
MW309.40 g/mol
LogP-0.06
Rot. Bonds7

About 1-[4-(aminomethyl)phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide

1-[4-(aminomethyl)phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide (PubChem CID 63330283) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide
PubChem CID63330283
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name1-[4-(aminomethyl)phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide
SMILESCn1cnnc1CCNS(=O)(=O)Cc1ccc(CN)cc1
InChIInChI=1S/C13H19N5O2S/c1-18-10-15-17-13(18)6-7-16-21(19,20)9-12-4-2-11(8-14)3-5-12/h2-5,10,16H,6-9,14H2,1H3
InChIKeyOXGYPPVSUWPBEG-UHFFFAOYSA-N
XLogP-0.06
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propane-1-sulfonamide
CID 64587074
1-[4-(aminomethyl)phenyl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide
CID 62117160
4-(cyanomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 79203532
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-(propylamino)butane-1-sulfonamide
CID 106064153
3-amino-4-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332490
4-amino-2-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332267
1-[4-(aminomethyl)phenyl]-N-(2-phenylethyl)methanesulfonamide
CID 29034543
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanesulfonamide
CID 114385025
3-(1-aminoethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63330176
3-(aminomethyl)-5-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-4-sulfonamide
CID 106064166
3-amino-4-ethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332758
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]benzenecarbothioamide
CID 63330559

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide (CID 63330283) is 1-[4-(aminomethyl)phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide is Cn1cnnc1CCNS(=O)(=O)Cc1ccc(CN)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide?
The InChIKey is OXGYPPVSUWPBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-18-10-15-17-13(18)6-7-16-21(19,20)9-12-4-2-11(8-14)3-5-12/h2-5,10,16H,6-9,14H2,1H3.
What are the key properties of 1-[4-(aminomethyl)phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide?
1-[4-(aminomethyl)phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide has a molecular weight of 309.40 g/mol, XLogP of -0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 63330283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).