4-chloro-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide

C15H11Cl3N4O2S — CID 4768569

IUPAC4-chloro-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ncn(Cc2c(Cl)cccc2Cl)n1)c1ccc(Cl)cc1
InChIInChI=1S/C15H11Cl3N4O2S/c16-10-4-6-11(7-5-10)25(23,24)21-15-19-9-22(20-15)8-12-13(17)2-1-3-14(12)18/h1-7,9H,8H2,(H,20,21)
InChIKeyYBMHLFOESNGYFZ-UHFFFAOYSA-N
MW417.71 g/mol
LogP4.09
Rot. Bonds5

About 4-chloro-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide

4-chloro-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 4768569) has the molecular formula C15H11Cl3N4O2S and a molecular weight of 417.71 g/mol. Its IUPAC name is 4-chloro-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID4768569
Molecular FormulaC15H11Cl3N4O2S
Molecular Weight417.71 g/mol
Exact Mass415.97
IUPAC Name4-chloro-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ncn(Cc2c(Cl)cccc2Cl)n1)c1ccc(Cl)cc1
InChIInChI=1S/C15H11Cl3N4O2S/c16-10-4-6-11(7-5-10)25(23,24)21-15-19-9-22(20-15)8-12-13(17)2-1-3-14(12)18/h1-7,9H,8H2,(H,20,21)
InChIKeyYBMHLFOESNGYFZ-UHFFFAOYSA-N
XLogP4.09
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.71
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (CID 4768569) is 4-chloro-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is O=S(=O)(Nc1ncn(Cc2c(Cl)cccc2Cl)n1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is YBMHLFOESNGYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N4O2S/c16-10-4-6-11(7-5-10)25(23,24)21-15-19-9-22(20-15)8-12-13(17)2-1-3-14(12)18/h1-7,9H,8H2,(H,20,21).
What are the key properties of 4-chloro-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
4-chloro-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 417.71 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 4768569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).