4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanyl-3H-1,2,4-triazol-4-yl]benzenesulfonamide

C15H12ClF3N4O2S2 — CID 156694731

IUPAC4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanyl-3H-1,2,4-triazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C=NN(c3ccc(Cl)c(C(F)(F)F)c3)C2S)cc1
InChIInChI=1S/C15H12ClF3N4O2S2/c16-13-6-3-10(7-12(13)15(17,18)19)23-14(26)22(8-21-23)9-1-4-11(5-2-9)27(20,24)25/h1-8,14,26H,(H2,20,24,25)
InChIKeyRTMRPRWAIJKRHN-UHFFFAOYSA-N
MW436.87 g/mol
LogP3.49
Rot. Bonds3

About 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanyl-3H-1,2,4-triazol-4-yl]benzenesulfonamide

4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanyl-3H-1,2,4-triazol-4-yl]benzenesulfonamide (PubChem CID 156694731) has the molecular formula C15H12ClF3N4O2S2 and a molecular weight of 436.87 g/mol. Its IUPAC name is 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanyl-3H-1,2,4-triazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanyl-3H-1,2,4-triazol-4-yl]benzenesulfonamide
PubChem CID156694731
Molecular FormulaC15H12ClF3N4O2S2
Molecular Weight436.87 g/mol
Exact Mass436.00
IUPAC Name4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanyl-3H-1,2,4-triazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C=NN(c3ccc(Cl)c(C(F)(F)F)c3)C2S)cc1
InChIInChI=1S/C15H12ClF3N4O2S2/c16-13-6-3-10(7-12(13)15(17,18)19)23-14(26)22(8-21-23)9-1-4-11(5-2-9)27(20,24)25/h1-8,14,26H,(H2,20,24,25)
InChIKeyRTMRPRWAIJKRHN-UHFFFAOYSA-N
XLogP3.49
TPSA79.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanyl-3H-1,2,4-triazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanyl-3H-1,2,4-triazol-4-yl]benzenesulfonamide (CID 156694731) is 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanyl-3H-1,2,4-triazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanyl-3H-1,2,4-triazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanyl-3H-1,2,4-triazol-4-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2C=NN(c3ccc(Cl)c(C(F)(F)F)c3)C2S)cc1.
What is the InChIKey of 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanyl-3H-1,2,4-triazol-4-yl]benzenesulfonamide?
The InChIKey is RTMRPRWAIJKRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O2S2/c16-13-6-3-10(7-12(13)15(17,18)19)23-14(26)22(8-21-23)9-1-4-11(5-2-9)27(20,24)25/h1-8,14,26H,(H2,20,24,25).
What are the key properties of 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanyl-3H-1,2,4-triazol-4-yl]benzenesulfonamide?
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanyl-3H-1,2,4-triazol-4-yl]benzenesulfonamide has a molecular weight of 436.87 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanyl-3H-1,2,4-triazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 156694731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).