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

C13H11ClN4O2S3 — CID 2815551

IUPACN-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1cccs1
InChIInChI=1S/C13H11ClN4O2S3/c14-10-5-3-9(4-6-10)8-22-13-15-12(16-17-13)18-23(19,20)11-2-1-7-21-11/h1-7H,8H2,(H2,15,16,17,18)
InChIKeyLWZKEMUODDEOBE-UHFFFAOYSA-N
MW386.91 g/mol
LogP3.61
Rot. Bonds6

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

N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]thiophene-2-sulfonamide (PubChem CID 2815551) has the molecular formula C13H11ClN4O2S3 and a molecular weight of 386.91 g/mol. Its IUPAC name is N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]thiophene-2-sulfonamide
PubChem CID2815551
Molecular FormulaC13H11ClN4O2S3
Molecular Weight386.91 g/mol
Exact Mass385.97
IUPAC NameN-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1cccs1
InChIInChI=1S/C13H11ClN4O2S3/c14-10-5-3-9(4-6-10)8-22-13-15-12(16-17-13)18-23(19,20)11-2-1-7-21-11/h1-7H,8H2,(H2,15,16,17,18)
InChIKeyLWZKEMUODDEOBE-UHFFFAOYSA-N
XLogP3.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]thiophene-2-sulfonamide?
The IUPAC name of N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]thiophene-2-sulfonamide (CID 2815551) is N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]thiophene-2-sulfonamide is O=S(=O)(Nc1nc(SCc2ccc(Cl)cc2)n[nH]1)c1cccs1.
What is the InChIKey of N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]thiophene-2-sulfonamide?
The InChIKey is LWZKEMUODDEOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2S3/c14-10-5-3-9(4-6-10)8-22-13-15-12(16-17-13)18-23(19,20)11-2-1-7-21-11/h1-7H,8H2,(H2,15,16,17,18).
What are the key properties of N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]thiophene-2-sulfonamide?
N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]thiophene-2-sulfonamide has a molecular weight of 386.91 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 2815551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).