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

C12H17N5O2S — CID 106016273

IUPAC3-(aminomethyl)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1c(CN)cccc1S(=O)(=O)NCc1nncn1C
InChIInChI=1S/C12H17N5O2S/c1-9-10(6-13)4-3-5-11(9)20(18,19)15-7-12-16-14-8-17(12)2/h3-5,8,15H,6-7,13H2,1-2H3
InChIKeyCULTZALRTHBKRJ-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.06
Rot. Bonds5

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

3-(aminomethyl)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 106016273) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-(aminomethyl)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID106016273
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name3-(aminomethyl)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCc1c(CN)cccc1S(=O)(=O)NCc1nncn1C
InChIInChI=1S/C12H17N5O2S/c1-9-10(6-13)4-3-5-11(9)20(18,19)15-7-12-16-14-8-17(12)2/h3-5,8,15H,6-7,13H2,1-2H3
InChIKeyCULTZALRTHBKRJ-UHFFFAOYSA-N
XLogP0.06
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbenzenesulfonamide
CID 106304354
5-(aminomethyl)-2-ethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106016248
5-(aminomethyl)-2,3-dimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106016345
4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61126178
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61127965
3-(aminomethyl)-2-methyl-N-pentylbenzenesulfonamide
CID 106058253
3-(aminomethyl)-2-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 106082813
3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylsulfamoyl]benzoic acid
CID 79177663
2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64899351
[2-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methanamine
CID 81317863
5-amino-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazole-4-sulfonamide
CID 63980428
6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridine-3-sulfonamide
CID 35387073

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 106016273) is 3-(aminomethyl)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cc1c(CN)cccc1S(=O)(=O)NCc1nncn1C.
What is the InChIKey of 3-(aminomethyl)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is CULTZALRTHBKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-9-10(6-13)4-3-5-11(9)20(18,19)15-7-12-16-14-8-17(12)2/h3-5,8,15H,6-7,13H2,1-2H3.
What are the key properties of 3-(aminomethyl)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
3-(aminomethyl)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106016273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).