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

C13H19N5O2S — CID 106016248

IUPAC5-(aminomethyl)-2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCCc1ccc(CN)cc1S(=O)(=O)NCc1nncn1C
InChIInChI=1S/C13H19N5O2S/c1-3-11-5-4-10(7-14)6-12(11)21(19,20)16-8-13-17-15-9-18(13)2/h4-6,9,16H,3,7-8,14H2,1-2H3
InChIKeyCFHKXIMEPUHYHQ-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.31
Rot. Bonds6

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

5-(aminomethyl)-2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 106016248) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 5-(aminomethyl)-2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID106016248
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name5-(aminomethyl)-2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCCc1ccc(CN)cc1S(=O)(=O)NCc1nncn1C
InChIInChI=1S/C13H19N5O2S/c1-3-11-5-4-10(7-14)6-12(11)21(19,20)16-8-13-17-15-9-18(13)2/h4-6,9,16H,3,7-8,14H2,1-2H3
InChIKeyCFHKXIMEPUHYHQ-UHFFFAOYSA-N
XLogP0.31
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(aminomethyl)-2,3-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106016345
3-(aminomethyl)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106016273
4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61126178
5-(aminomethyl)-2-ethyl-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 106018079
5-(aminomethyl)-2-ethyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 106054562
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61127965
2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64899351
3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
CID 79177663
5-amino-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazole-4-sulfonamide
CID 63980428
5-(aminomethyl)-2-ethyl-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide
CID 106080861
5-(aminomethyl)-2-ethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 106383991
2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106491569

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 106016248) is 5-(aminomethyl)-2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is CCc1ccc(CN)cc1S(=O)(=O)NCc1nncn1C.
What is the InChIKey of 5-(aminomethyl)-2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is CFHKXIMEPUHYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-3-11-5-4-10(7-14)6-12(11)21(19,20)16-8-13-17-15-9-18(13)2/h4-6,9,16H,3,7-8,14H2,1-2H3.
What are the key properties of 5-(aminomethyl)-2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
5-(aminomethyl)-2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 309.40 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106016248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).