4-(aminomethyl)-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C12H17N5O2S — CID 106919443

IUPAC4-(aminomethyl)-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)Cc2ncn[nH]2)ccc1CN
InChIInChI=1S/C12H17N5O2S/c1-9-5-11(4-3-10(9)6-13)20(18,19)17(2)7-12-14-8-15-16-12/h3-5,8H,6-7,13H2,1-2H3,(H,14,15,16)
InChIKeyCMAOOVGSAPGOHS-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.39
Rot. Bonds5

About 4-(aminomethyl)-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

4-(aminomethyl)-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 106919443) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 4-(aminomethyl)-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID106919443
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name4-(aminomethyl)-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)Cc2ncn[nH]2)ccc1CN
InChIInChI=1S/C12H17N5O2S/c1-9-5-11(4-3-10(9)6-13)20(18,19)17(2)7-12-14-8-15-16-12/h3-5,8H,6-7,13H2,1-2H3,(H,14,15,16)
InChIKeyCMAOOVGSAPGOHS-UHFFFAOYSA-N
XLogP0.39
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide
CID 106919444
2-methyl-5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzamide
CID 64517256
4-amino-3-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 82844189
4-(aminomethyl)-N,3-dimethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 106919156
N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64518617
4-(aminomethyl)-N-ethyl-N,3-dimethylbenzenesulfonamide
CID 106919113
N-methyl-2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-dihydroindole-5-sulfonamide
CID 64512887
N-methyl-4-(2-methylpropyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64519189
3-amino-5-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64512148
4-butan-2-yl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64519000
2-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide
CID 64517173
2-fluoro-N,4-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 99801961

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 106919443) is 4-(aminomethyl)-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is Cc1cc(S(=O)(=O)N(C)Cc2ncn[nH]2)ccc1CN.
What is the InChIKey of 4-(aminomethyl)-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is CMAOOVGSAPGOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-9-5-11(4-3-10(9)6-13)20(18,19)17(2)7-12-14-8-15-16-12/h3-5,8H,6-7,13H2,1-2H3,(H,14,15,16).
What are the key properties of 4-(aminomethyl)-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
4-(aminomethyl)-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106919443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).