4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide

C17H18Cl2N6O2S — CID 78319027

IUPAC4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(CNc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIInChI=1S/C17H18Cl2N6O2S/c1-25(2)28(26,27)15-5-3-11(4-6-15)10-20-16-22-17(24-23-16)21-14-8-12(18)7-13(19)9-14/h3-9H,10H2,1-2H3,(H3,20,21,22,23,24)
InChIKeyZZXPTZDVGDOMJI-UHFFFAOYSA-N
MW441.34 g/mol
LogP3.72
Rot. Bonds7

About 4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide

4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 78319027) has the molecular formula C17H18Cl2N6O2S and a molecular weight of 441.34 g/mol. Its IUPAC name is 4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID78319027
Molecular FormulaC17H18Cl2N6O2S
Molecular Weight441.34 g/mol
Exact Mass440.06
IUPAC Name4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(CNc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIInChI=1S/C17H18Cl2N6O2S/c1-25(2)28(26,27)15-5-3-11(4-6-15)10-20-16-22-17(24-23-16)21-14-8-12(18)7-13(19)9-14/h3-9H,10H2,1-2H3,(H3,20,21,22,23,24)
InChIKeyZZXPTZDVGDOMJI-UHFFFAOYSA-N
XLogP3.72
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide (CID 78319027) is 4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(CNc2n[nH]c(Nc3cc(Cl)cc(Cl)c3)n2)cc1.
What is the InChIKey of 4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is ZZXPTZDVGDOMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N6O2S/c1-25(2)28(26,27)15-5-3-11(4-6-15)10-20-16-22-17(24-23-16)21-14-8-12(18)7-13(19)9-14/h3-9H,10H2,1-2H3,(H3,20,21,22,23,24).
What are the key properties of 4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide?
4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 441.34 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(3,5-dichloroanilino)-1H-1,2,4-triazol-3-yl]amino]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 78319027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).