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

C15H13ClN4O2S2 — CID 2815549

IUPACN-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1ccccc1
InChIInChI=1S/C15H13ClN4O2S2/c16-12-8-6-11(7-9-12)10-23-15-17-14(18-19-15)20-24(21,22)13-4-2-1-3-5-13/h1-9H,10H2,(H2,17,18,19,20)
InChIKeyLVTRGMZWIGCVML-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.55
Rot. Bonds6

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

N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide (PubChem CID 2815549) has the molecular formula C15H13ClN4O2S2 and a molecular weight of 380.88 g/mol. Its IUPAC name is N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide
PubChem CID2815549
Molecular FormulaC15H13ClN4O2S2
Molecular Weight380.88 g/mol
Exact Mass380.02
IUPAC NameN-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1ccccc1
InChIInChI=1S/C15H13ClN4O2S2/c16-12-8-6-11(7-9-12)10-23-15-17-14(18-19-15)20-24(21,22)13-4-2-1-3-5-13/h1-9H,10H2,(H2,17,18,19,20)
InChIKeyLVTRGMZWIGCVML-UHFFFAOYSA-N
XLogP3.55
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide?
The IUPAC name of N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide (CID 2815549) is N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide is O=S(=O)(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1ccccc1.
What is the InChIKey of N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide?
The InChIKey is LVTRGMZWIGCVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2S2/c16-12-8-6-11(7-9-12)10-23-15-17-14(18-19-15)20-24(21,22)13-4-2-1-3-5-13/h1-9H,10H2,(H2,17,18,19,20).
What are the key properties of N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide?
N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide has a molecular weight of 380.88 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 2815549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).