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

C13H19N5O2S — CID 106283754

IUPAC5-(aminomethyl)-2,4-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(C)c2ncn[nH]2)cc1CN
InChIInChI=1S/C13H19N5O2S/c1-8-4-9(2)12(5-11(8)6-14)21(19,20)18-10(3)13-15-7-16-17-13/h4-5,7,10,18H,6,14H2,1-3H3,(H,15,16,17)
InChIKeyNIEAFQWXEMFPGV-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.92
Rot. Bonds5

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

5-(aminomethyl)-2,4-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 106283754) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 5-(aminomethyl)-2,4-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2,4-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
PubChem CID106283754
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name5-(aminomethyl)-2,4-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(C)c2ncn[nH]2)cc1CN
InChIInChI=1S/C13H19N5O2S/c1-8-4-9(2)12(5-11(8)6-14)21(19,20)18-10(3)13-15-7-16-17-13/h4-5,7,10,18H,6,14H2,1-3H3,(H,15,16,17)
InChIKeyNIEAFQWXEMFPGV-UHFFFAOYSA-N
XLogP0.92
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dibromo-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 103943221
3-(aminomethyl)-5-bromo-2-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283753
2-amino-4-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281114
3-(aminomethyl)-4-chloro-5-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283923
5-amino-2-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281132
2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281139
3-amino-1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-4-sulfonamide
CID 106281103
4-methyl-3-(methylaminomethyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283858
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]naphthalene-1-sulfonamide
CID 103885404
3-amino-4-[1-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
CID 106281112
2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-imidazole-5-sulfonamide
CID 103943227
3-chloro-4-methyl-5-[[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl]benzoic acid
CID 100688428

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2,4-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2,4-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (CID 106283754) is 5-(aminomethyl)-2,4-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2,4-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2,4-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(C)c2ncn[nH]2)cc1CN.
What is the InChIKey of 5-(aminomethyl)-2,4-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is NIEAFQWXEMFPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-8-4-9(2)12(5-11(8)6-14)21(19,20)18-10(3)13-15-7-16-17-13/h4-5,7,10,18H,6,14H2,1-3H3,(H,15,16,17).
What are the key properties of 5-(aminomethyl)-2,4-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
5-(aminomethyl)-2,4-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 309.40 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2,4-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106283754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).