4-chloro-N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide

C15H12Cl2N4O2S2 — CID 2117684

IUPAC4-chloro-N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C15H12Cl2N4O2S2/c16-11-3-1-10(2-4-11)9-24-15-18-14(19-20-15)21-25(22,23)13-7-5-12(17)6-8-13/h1-8H,9H2,(H2,18,19,20,21)
InChIKeyKZGQMGLENKXUIS-UHFFFAOYSA-N
MW415.33 g/mol
LogP4.20
Rot. Bonds6

About 4-chloro-N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide

4-chloro-N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide (PubChem CID 2117684) has the molecular formula C15H12Cl2N4O2S2 and a molecular weight of 415.33 g/mol. Its IUPAC name is 4-chloro-N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide
PubChem CID2117684
Molecular FormulaC15H12Cl2N4O2S2
Molecular Weight415.33 g/mol
Exact Mass413.98
IUPAC Name4-chloro-N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C15H12Cl2N4O2S2/c16-11-3-1-10(2-4-11)9-24-15-18-14(19-20-15)21-25(22,23)13-7-5-12(17)6-8-13/h1-8H,9H2,(H2,18,19,20,21)
InChIKeyKZGQMGLENKXUIS-UHFFFAOYSA-N
XLogP4.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide (CID 2117684) is 4-chloro-N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide is O=S(=O)(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide?
The InChIKey is KZGQMGLENKXUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N4O2S2/c16-11-3-1-10(2-4-11)9-24-15-18-14(19-20-15)21-25(22,23)13-7-5-12(17)6-8-13/h1-8H,9H2,(H2,18,19,20,21).
What are the key properties of 4-chloro-N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide?
4-chloro-N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide has a molecular weight of 415.33 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 2117684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).