5-[(4-chlorophenyl)methylsulfanyl]-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine

C15H12ClFN4O2S2 — CID 146020359

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine
SMILESNc1nc(SCc2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H12ClFN4O2S2/c16-11-3-1-10(2-4-11)9-24-15-19-14(18)21(20-15)25(22,23)13-7-5-12(17)6-8-13/h1-8H,9H2,(H2,18,19,20)
InChIKeyXSFFIXKMKKSDPH-UHFFFAOYSA-N
MW398.87 g/mol
LogP3.18
Rot. Bonds5

About 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine

5-[(4-chlorophenyl)methylsulfanyl]-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine (PubChem CID 146020359) has the molecular formula C15H12ClFN4O2S2 and a molecular weight of 398.87 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine
PubChem CID146020359
Molecular FormulaC15H12ClFN4O2S2
Molecular Weight398.87 g/mol
Exact Mass398.01
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine
SMILESNc1nc(SCc2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H12ClFN4O2S2/c16-11-3-1-10(2-4-11)9-24-15-19-14(18)21(20-15)25(22,23)13-7-5-12(17)6-8-13/h1-8H,9H2,(H2,18,19,20)
InChIKeyXSFFIXKMKKSDPH-UHFFFAOYSA-N
XLogP3.18
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine (CID 146020359) is 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine is Nc1nc(SCc2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine?
The InChIKey is XSFFIXKMKKSDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O2S2/c16-11-3-1-10(2-4-11)9-24-15-19-14(18)21(20-15)25(22,23)13-7-5-12(17)6-8-13/h1-8H,9H2,(H2,18,19,20).
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine?
5-[(4-chlorophenyl)methylsulfanyl]-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine has a molecular weight of 398.87 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 146020359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).