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

C13H20N6O2S — CID 138018064

IUPAC4-(dimethylamino)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]benzenesulfonamide
SMILESCN(C)c1ccc(S(=O)(=O)NCc2nc(N(C)C)n[nH]2)cc1
InChIInChI=1S/C13H20N6O2S/c1-18(2)10-5-7-11(8-6-10)22(20,21)14-9-12-15-13(17-16-12)19(3)4/h5-8,14H,9H2,1-4H3,(H,15,16,17)
InChIKeyFPNLEOYNIAYJMG-UHFFFAOYSA-N
MW324.41 g/mol
LogP0.42
Rot. Bonds6

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

4-(dimethylamino)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]benzenesulfonamide (PubChem CID 138018064) has the molecular formula C13H20N6O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]benzenesulfonamide
PubChem CID138018064
Molecular FormulaC13H20N6O2S
Molecular Weight324.41 g/mol
Exact Mass324.14
IUPAC Name4-(dimethylamino)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]benzenesulfonamide
SMILESCN(C)c1ccc(S(=O)(=O)NCc2nc(N(C)C)n[nH]2)cc1
InChIInChI=1S/C13H20N6O2S/c1-18(2)10-5-7-11(8-6-10)22(20,21)14-9-12-15-13(17-16-12)19(3)4/h5-8,14H,9H2,1-4H3,(H,15,16,17)
InChIKeyFPNLEOYNIAYJMG-UHFFFAOYSA-N
XLogP0.42
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-(dimethylamino)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]benzenesulfonamide (CID 138018064) is 4-(dimethylamino)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-(dimethylamino)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-(dimethylamino)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]benzenesulfonamide is CN(C)c1ccc(S(=O)(=O)NCc2nc(N(C)C)n[nH]2)cc1.
What is the InChIKey of 4-(dimethylamino)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]benzenesulfonamide?
The InChIKey is FPNLEOYNIAYJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2S/c1-18(2)10-5-7-11(8-6-10)22(20,21)14-9-12-15-13(17-16-12)19(3)4/h5-8,14H,9H2,1-4H3,(H,15,16,17).
What are the key properties of 4-(dimethylamino)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]benzenesulfonamide?
4-(dimethylamino)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]benzenesulfonamide has a molecular weight of 324.41 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 138018064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).