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

C13H19N5O2S — CID 106304354

IUPAC3-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbenzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1cccc(CN)c1C
InChIInChI=1S/C13H19N5O2S/c1-3-18-9-15-17-13(18)8-16-21(19,20)12-6-4-5-11(7-14)10(12)2/h4-6,9,16H,3,7-8,14H2,1-2H3
InChIKeyRTMRVKGPLIHYAB-UHFFFAOYSA-N
MW309.40 g/mol
LogP0.54
Rot. Bonds6

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

3-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbenzenesulfonamide (PubChem CID 106304354) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbenzenesulfonamide
PubChem CID106304354
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name3-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbenzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1cccc(CN)c1C
InChIInChI=1S/C13H19N5O2S/c1-3-18-9-15-17-13(18)8-16-21(19,20)12-6-4-5-11(7-14)10(12)2/h4-6,9,16H,3,7-8,14H2,1-2H3
InChIKeyRTMRVKGPLIHYAB-UHFFFAOYSA-N
XLogP0.54
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 ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(aminomethyl)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106016273
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)benzenesulfonamide
CID 106304082
5-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylfuran-3-sulfonamide
CID 106304313
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 60539832
5-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide
CID 106302320
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4-trifluorobenzenesulfonamide
CID 47064982
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-hydrazinylbenzenesulfonamide
CID 114170893
2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide
CID 103768324
2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 47318751
5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-difluorobenzenesulfonamide
CID 106301764
3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide
CID 106058253
5-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3,4-thiadiazole-2-sulfonamide
CID 106303562

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbenzenesulfonamide (CID 106304354) is 3-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbenzenesulfonamide is CCn1cnnc1CNS(=O)(=O)c1cccc(CN)c1C.
What is the InChIKey of 3-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbenzenesulfonamide?
The InChIKey is RTMRVKGPLIHYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-3-18-9-15-17-13(18)8-16-21(19,20)12-6-4-5-11(7-14)10(12)2/h4-6,9,16H,3,7-8,14H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbenzenesulfonamide?
3-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbenzenesulfonamide has a molecular weight of 309.40 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 106304354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).